N-[3-(pyridin-2-yl)propyl]-6-{[(2S)-pyrrolidin-2-ylmethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 516298
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC[C@H]2NCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC[C@@H]1CCCN1)NCCCc1ccccn1
• InChI: InChI=1S/C19H25N5O/c25-19(22-12-3-6-16-5-1-2-10-20-16)15-8-9-18(23-13-15)24-14-17-7-4-11-21-17/h1-2,5,8-10,13,17,21H,3-4,6-7,11-12,14H2,(H,22,25)(H,23,24)/t17-/m0/s1
• InChIKey: DUACFFJEGPHNBL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-2-yl)propyl]-6-{[(2S)-pyrrolidin-2-ylmethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(pyridin-2-yl)propyl]-6-{[(2S)-pyrrolidin-2-ylmethyl]amino}pyridine-3-carboxamide
• 别名: N-(3-pyridin-2-ylpropyl)-6-{[(2S)-pyrrolidin-2-ylmethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.639762
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1724422
• LogD (pH = 7.4): -1.7587843
• Log P: 1.112233
• 摩尔折射率: 99.707 cm^3
• 极化性: 37.626404 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 1.78
• LOG S: -1.9
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 8