4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridin-2-amine

• ChemBase ID: 775675
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: N1(C(=O)c2cc(ncc2)N)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C20H19N5O2/c1-27-16-4-2-13(3-5-16)8-19-23-10-15-11-25(12-17(15)24-19)20(26)14-6-7-22-18(21)9-14/h2-7,9-10H,8,11-12H2,1H3,(H2,21,22)
• InChIKey: MABGYBSAXBWTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridin-2-amine
• Synonyms: 4-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5500761
• LogD (pH = 7.4): 1.666322
• Log P: 1.6680366
• Molar Refractivity: 102.9056 cm^3
• Polarizability: 38.03652 Å^3
• Polar Surface Area: 94.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.3
• Polar Surface Area: 94.23 Å^2
• Rotatable Bonds: 4