N-methyl-2-(phenylamino)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 760902
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-13-17(14(2)25(4)23-13)12-24(3)18(26)15-10-20-19(21-11-15)22-16-8-6-5-7-9-16/h5-11H,12H2,1-4H3,(H,20,21,22)
• InChIKey: ZDXYBGBNCZVJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylamino)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(phenylamino)-N-[(trimethylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.811477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9476274
• LogD (pH = 7.4): 1.9496765
• Log P: 1.9497043
• 摩尔折射率: 113.2835 cm^3
• 极化性: 37.47759 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: 0.78
• LOG S: -2.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5