6-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 371575
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(CNC(=O)c2cnc(cc2)N)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H22N6O/c1-26(12-9-17-6-2-3-10-22-17)19-15(5-4-11-23-19)13-25-20(27)16-7-8-18(21)24-14-16/h2-8,10-11,14H,9,12-13H2,1H3,(H2,21,24)(H,25,27)
• InChIKey: DAVGHZQHNFPYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-amino-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.590359
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47669628
• LogD (pH = 7.4): 1.5965871
• Log P: 1.6300087
• 摩尔折射率: 106.7208 cm^3
• 极化性: 39.219982 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.4
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7