6-({5H,6H,7H-cyclopenta[b]pyridin-7-yl}amino)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 701946
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2c3ncccc3CC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCc2c1nccc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C23H28N6O/c1-16(2)22-25-12-14-29(22)13-4-11-26-23(30)18-7-9-20(27-15-18)28-19-8-6-17-5-3-10-24-21(17)19/h3,5,7,9-10,12,14-16,19H,4,6,8,11,13H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: ZVKCRBSMFLFYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({5H,6H,7H-cyclopenta[b]pyridin-7-yl}amino)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{5H,6H,7H-cyclopenta[b]pyridin-7-ylamino}-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.623793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.427115
• LogD (pH = 7.4): 2.3554413
• Log P: 2.515285
• 摩尔折射率: 118.4209 cm^3
• 极化性: 44.192944 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.98
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8