6-methyl-2-{[(2-methylpyridin-4-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 619722
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(c(C(=O)N)ccc(n1)C)NCc1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)CNc1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C14H16N4O/c1-9-3-4-12(13(15)19)14(18-9)17-8-11-5-6-16-10(2)7-11/h3-7H,8H2,1-2H3,(H2,15,19)(H,17,18)
• InChIKey: OGAUXKGZYUZBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[(2-methylpyridin-4-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-{[(2-methylpyridin-4-yl)methyl]amino}pyridine-3-carboxamide
• 别名: 6-methyl-2-{[(2-methyl-4-pyridinyl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.086767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.039666537
• LogD (pH = 7.4): 1.0648935
• Log P: 1.0929904
• 摩尔折射率: 75.1255 cm^3
• 极化性: 27.469128 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.19
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4