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

• ChemBase编号: 848835
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2cc3c(nc2)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cnc2c(c1)CCC2)NCCCc1ccccn1
• InChI: InChI=1S/C23H25N5O/c29-23(25-12-4-7-20-6-1-2-11-24-20)19-9-10-22(28-16-19)27-15-17-13-18-5-3-8-21(18)26-14-17/h1-2,6,9-11,13-14,16H,3-5,7-8,12,15H2,(H,25,29)(H,27,28)
• InChIKey: HAMURQSJKJHJTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8506244
• LogD (pH = 7.4): 2.389049
• Log P: 2.3994741
• 摩尔折射率: 114.6845 cm^3
• 极化性: 42.795788 Å^3
• 极化表面积: 79.8 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: 3.07
• LOG S: -3.35
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8