3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide

• ChemBase编号: 572592
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1[nH]c(c(c1CCC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H24N6O/c1-12-13(2)25-26-18(12)5-6-19(27)23-14(3)17-11-22-20(24-15(17)4)16-7-9-21-10-8-16/h7-11,14H,5-6H2,1-4H3,(H,23,27)(H,25,26)
• InChIKey: HIPDAPCCLKYLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.97361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9015027
• LogD (pH = 7.4): 1.904431
• Log P: 1.9044685
• 摩尔折射率: 115.6814 cm^3
• 极化性: 40.02129 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.16
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6