N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 722478
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(c1cnc(nc1)NC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C16H20N4O2/c1-17-16-18-10-13(11-19-16)15(22)20(2)9-8-14(21)12-6-4-3-5-7-12/h3-7,10-11,14,21H,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: OOHPJEYTTFZYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6532957
• LogD (pH = 7.4): 0.65338874
• Log P: 0.65338993
• 摩尔折射率: 87.1744 cm^3
• 极化性: 31.939178 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6