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

• ChemBase编号: 785779
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2cnc(nc2)NC)C)cc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C19H22N6O/c1-13-9-14(2)25(23-13)17-7-5-16(6-8-17)18(26)24(4)12-15-10-21-19(20-3)22-11-15/h5-11H,12H2,1-4H3,(H,20,21,22)
• InChIKey: SOJKSYVDSUMKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6375412
• LogD (pH = 7.4): 1.6404777
• Log P: 1.6405151
• 摩尔折射率: 104.4494 cm^3
• 极化性: 38.225838 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5