N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 719757
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C(C)C)C)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H24N6O/c1-13(2)26-15(4)18(14(3)24-26)12-25(5)20(27)17-10-22-19(23-11-17)16-6-8-21-9-7-16/h6-11,13H,12H2,1-5H3
• InChIKey: LREPBXPIPLXIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5954822
• LogD (pH = 7.4): 1.5991933
• Log P: 1.5992408
• 摩尔折射率: 127.2729 cm^3
• 极化性: 39.80539 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.54
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5