methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 544023
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC1CC=CCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCC1CCC=CC1
• InChI: InChI=1S/C27H32N4O4/c1-18(32)30-24-23-15-21(28-16-20-7-5-4-6-8-20)17-29-26(23)31(25(24)27(33)35-3)14-13-19-9-11-22(34-2)12-10-19/h4-5,9-12,15,17,20,28H,6-8,13-14,16H2,1-3H3,(H,30,32)
• InChIKey: ANIQVOLFLLRKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(3-cyclohexen-1-ylmethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 4.3372645
• Molar Refractivity: 139.4889 cm^3
• Polarizability: 51.981213 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 11.467048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.325331
• LogD (pH = 7.4): 4.3370767

供应商提供(Chembridge)

• Log P: 5.76
• LOG S: -7.46
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2