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

• ChemBase编号: 729119
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(CNc2ncc(C(=O)N)cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNc1ccc(cn1)C(=O)N)CCc1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-26(12-9-17-6-2-3-10-22-17)20-16(5-4-11-23-20)14-25-18-8-7-15(13-24-18)19(21)27/h2-8,10-11,13H,9,12,14H2,1H3,(H2,21,27)(H,24,25)
• InChIKey: ULHPRTDQQCNGFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.175067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.62042105
• LogD (pH = 7.4): 1.6758085
• Log P: 1.7080368
• 摩尔折射率: 107.3175 cm^3
• 极化性: 39.219444 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: 1.99
• LOG S: -2.24
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 8