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

• ChemBase编号: 784610
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnn(c1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-16(2)27-15-18(14-25-27)21(28)24-13-17-7-6-11-23-20(17)26(3)12-9-19-8-4-5-10-22-19/h4-8,10-11,14-16H,9,12-13H2,1-3H3,(H,24,28)
• InChIKey: HIYLUJZPFXIKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-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: 13.340225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3185296
• LogD (pH = 7.4): 2.2529848
• Log P: 2.2833927
• 摩尔折射率: 121.9346 cm^3
• 极化性: 41.23603 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.99
• LOG S: -2.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8