2-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 650400
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(CNC(=O)c2cc(ncc2)N)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Nc1nccc(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H22N6O/c1-26(12-8-17-6-2-3-9-22-17)19-16(5-4-10-24-19)14-25-20(27)15-7-11-23-18(21)13-15/h2-7,9-11,13H,8,12,14H2,1H3,(H2,21,23)(H,25,27)
• InChIKey: KNUHUJMCJOCUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyridine-4-carboxamide
• 别名: 2-amino-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.277732
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5351693
• LogD (pH = 7.4): 1.5976757
• Log P: 1.6300087
• 摩尔折射率: 106.7208 cm^3
• 极化性: 39.22032 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: 1.68
• LOG S: -1.98
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7