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

• ChemBase编号: 423045
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(NCc2c(N(CCc3ncccc3)C)nccc2)nccc1)C(=O)N
• Canonical SMILES: CN(c1ncccc1CNc1ncccc1C(=O)N)CCc1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-26(13-9-16-7-2-3-10-22-16)20-15(6-4-12-24-20)14-25-19-17(18(21)27)8-5-11-23-19/h2-8,10-12H,9,13-14H2,1H3,(H2,21,27)(H,23,25)
• InChIKey: XQJOTOHNJPPWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1976353
• LogD (pH = 7.4): 2.3244514
• Log P: 2.3580368
• 摩尔折射率: 107.3175 cm^3
• 极化性: 39.221203 Å^3
• 极化表面积: 97.03 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: 2.41
• LOG S: -2.6
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 8