2,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 486686
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H24N6O/c1-15-19(14-24-16(2)26-15)21(28)25-13-17-7-6-11-23-20(17)27(3)12-9-18-8-4-5-10-22-18/h4-8,10-11,14H,9,12-13H2,1-3H3,(H,25,28)
• InChIKey: WOXZQAUFHUGKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.533657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9437249
• LogD (pH = 7.4): 1.9007952
• Log P: 1.9315279
• 摩尔折射率: 109.744 cm^3
• 极化性: 40.722248 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.9
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7