N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 681598
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12C(C(=O)NCCc3nc4c(c(n3)C)CCCC4)NCCc2[nH]cn1
• Canonical SMILES: Cc1nc(CCNC(=O)C2NCCc3c2nc[nH]3)nc2c1CCCC2
• InChI: InChI=1S/C18H24N6O/c1-11-12-4-2-3-5-13(12)24-15(23-11)7-9-20-18(25)17-16-14(6-8-19-17)21-10-22-16/h10,17,19H,2-9H2,1H3,(H,20,25)(H,21,22)
• InChIKey: NFSNVPXUFFZKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884797
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8025027
• LogD (pH = 7.4): 0.40266585
• Log P: 0.50394887
• 摩尔折射率: 94.872 cm^3
• 极化性: 36.178257 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.76
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4