2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 627269
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(CC(=O)N(Cc2cc(n3nccc3)ccc2)C)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H22N6O/c1-13-17(14(2)23-19(20)22-13)11-18(26)24(3)12-15-6-4-7-16(10-15)25-9-5-8-21-25/h4-10H,11-12H2,1-3H3,(H2,20,22,23)
• InChIKey: NQSGLALAWIHNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0795711
• LogD (pH = 7.4): 1.2481368
• Log P: 1.2507854
• 摩尔折射率: 102.4492 cm^3
• 极化性: 38.44392 Å^3
• 极化表面积: 89.93 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: 1.15
• LOG S: -2.74
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5