1-ethyl-5-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 685725
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1nc2c(c(n1)C)CCCC2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1nc(C)c2c(n1)CCCC2)C(=O)O
• InChI: InChI=1S/C21H29N5O2/c1-3-26-18-9-8-14(12-16(18)20(25-26)21(27)28)22-11-10-19-23-13(2)15-6-4-5-7-17(15)24-19/h14,22H,3-12H2,1-2H3,(H,27,28)
• InChIKey: OSWJQTLCTCCWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-{[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0955677
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.03909325
• LogD (pH = 7.4): -0.039464492
• Log P: -0.038180754
• Molar Refractivity: 119.3464 cm^3
• Polarizability: 40.758827 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.34
• LOG S: -3.99
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6