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

• ChemBase编号: 389923
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: C(=O)(N(Cc1cn(nc1)C)C(C)C)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C14H19N5O2/c1-10(2)19(9-11-5-17-18(3)8-11)13(20)12-6-15-14(21-4)16-7-12/h5-8,10H,9H2,1-4H3
• InChIKey: OUVHATPZPGCSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-isopropyl-2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-isopropyl-2-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7944782
• LogD (pH = 7.4): 0.79455775
• Log P: 0.79455876
• 摩尔折射率: 90.6867 cm^3
• 极化性: 29.471025 Å^3
• 极化表面积: 73.14 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: -0.42
• LOG S: -2.26
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5