N-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-methoxypropanamide

• ChemBase编号: 519475
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C20H25N5O3/c1-28-9-6-17(26)24-15-3-2-13-5-8-25(11-14(13)10-15)20(27)19-18-16(4-7-21-19)22-12-23-18/h2-3,10,12,19,21H,4-9,11H2,1H3,(H,22,23)(H,24,26)
• InChIKey: ACLNOVLITXWDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-methoxypropanamide
• IUPAC传统名: N-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3,4-dihydro-1H-isoquinolin-7-yl)-3-methoxypropanamide
• 别名: 3-methoxy-N-[2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.855741
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3425612
• LogD (pH = 7.4): -0.18027394
• Log P: -0.07452459
• 摩尔折射率: 106.5698 cm^3
• 极化性: 40.096226 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.58
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5