2-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 375881
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O/c21-19(26)17-11-14-5-3-8-18(14)24-20(17)23-16-7-4-10-25(13-16)12-15-6-1-2-9-22-15/h1-2,6,9,11,16H,3-5,7-8,10,12-13H2,(H2,21,26)(H,23,24)
• InChIKey: IXSHTRJXNFBHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]amino}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{[1-(2-pyridinylmethyl)-3-piperidinyl]amino}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.094896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49328
• LogD (pH = 7.4): 2.0751574
• Log P: 2.2775326
• 摩尔折射率: 103.108 cm^3
• 极化性: 38.58429 Å^3
• 极化表面积: 84.14 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: 2.58
• LOG S: -2.67
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5