4-hydroxy-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 447535
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(c(C(=O)NCc2nc(nc(c2)O)C)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H17N5O3/c1-10-4-3-5-12(6-10)16-19-9-14(18(26)23-16)17(25)20-8-13-7-15(24)22-11(2)21-13/h3-7,9H,8H2,1-2H3,(H,20,25)(H,19,23,26)(H,21,22,24)
• InChIKey: ZXEJRSVGHQTBKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.754644
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.726388
• LogD (pH = 7.4): 3.7262125
• Log P: 3.7263987
• 摩尔折射率: 107.1176 cm^3
• 极化性: 36.063263 Å^3
• 极化表面积: 121.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.44
• 极化表面积: 121.12 Å^2
• 可自由旋转的化学键: 4