N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 682287
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(ncnc1)CCC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C18H23N3O2/c1-3-7-16-15(12-19-13-20-16)18(23)21(2)11-10-17(22)14-8-5-4-6-9-14/h4-6,8-9,12-13,17,22H,3,7,10-11H2,1-2H3
• InChIKey: WOEHWYHWUPVHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-propylpyrimidine-5-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7782844
• LogD (pH = 7.4): 1.7783003
• Log P: 1.7783005
• 摩尔折射率: 90.854 cm^3
• 极化性: 34.39628 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.57
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7