1,3,5-trimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 621634
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(nn(c1C)C)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(C)nn(c1C)C)CCc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-15-19(16(2)27(4)25-15)21(28)24-14-17-8-7-12-23-20(17)26(3)13-10-18-9-5-6-11-22-18/h5-9,11-12H,10,13-14H2,1-4H3,(H,24,28)
• InChIKey: KSEAFRXKLWKERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1,3,5-trimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1,3,5-trimethyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.77694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87559843
• LogD (pH = 7.4): 1.8105276
• Log P: 1.8409411
• 摩尔折射率: 122.5084 cm^3
• 极化性: 41.078815 Å^3
• 极化表面积: 75.94 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: 2.03
• LOG S: -2.39
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7