N-cyclopentyl-4-oxo-4-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butanamide

• ChemBase编号: 844238
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12C(N(C(=O)CCC(=O)NC3CCCC3)CCc1nc[nH]2)c1ncccc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C20H25N5O2/c26-17(24-14-5-1-2-6-14)8-9-18(27)25-12-10-15-19(23-13-22-15)20(25)16-7-3-4-11-21-16/h3-4,7,11,13-14,20H,1-2,5-6,8-10,12H2,(H,22,23)(H,24,26)
• InChIKey: AKHDNCWKVZZXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butanamide
• 别名: N-cyclopentyl-4-oxo-4-(4-pyridin-2-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.082231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16401567
• LogD (pH = 7.4): 0.3898043
• Log P: 0.40930688
• 摩尔折射率: 100.1402 cm^3
• 极化性: 38.902687 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -1.58
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5