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

• ChemBase编号: 438143
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(CNC(=O)c2c(cncc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccncc1C)CCc1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-16-14-22-12-8-19(16)21(27)25-15-17-6-5-11-24-20(17)26(2)13-9-18-7-3-4-10-23-18/h3-8,10-12,14H,9,13,15H2,1-2H3,(H,25,27)
• InChIKey: WKYWLQKEXWQDRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4030422
• LogD (pH = 7.4): 2.3473635
• Log P: 2.3778985
• 摩尔折射率: 106.7481 cm^3
• 极化性: 39.844208 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.94
• LOG S: -2.19
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7