2-cyclopropyl-4-hydroxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 821620
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(c(C(=O)NCc2c(nc(cc2C)C)OC)cnc1C1CC1)O
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C17H20N4O3/c1-9-6-10(2)20-17(24-3)12(9)7-19-15(22)13-8-18-14(11-4-5-11)21-16(13)23/h6,8,11H,4-5,7H2,1-3H3,(H,19,22)(H,18,21,23)
• InChIKey: JKCTYXWJFUMDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.906241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8763478
• LogD (pH = 7.4): 2.902523
• Log P: 2.9030035
• 摩尔折射率: 89.8805 cm^3
• 极化性: 33.334534 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.22
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 5