N-[3-(pyridin-2-yl)propyl]-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 729280
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccncc1)NCCCc1ccccn1
• InChI: InChI=1S/C20H21N5O/c26-20(23-11-3-5-18-4-1-2-10-22-18)17-6-7-19(25-15-17)24-14-16-8-12-21-13-9-16/h1-2,4,6-10,12-13,15H,3,5,11,14H2,(H,23,26)(H,24,25)
• InChIKey: ZTBYGJTXVNGDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-2-yl)propyl]-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(pyridin-2-yl)propyl]-6-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
• 别名: 6-[(pyridin-4-ylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.6342745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2407657
• LogD (pH = 7.4): 1.5138634
• Log P: 1.5178726
• 摩尔折射率: 102.2271 cm^3
• 极化性: 38.154083 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: 1.95
• LOG S: -2.1
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8