N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 359749
• 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)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cncnc1CCC
• InChI: InChI=1S/C18H23N3O2/c1-3-4-17-15(11-19-12-20-17)18(23)21-16(9-10-22)14-7-5-13(2)6-8-14/h5-8,11-12,16,22H,3-4,9-10H2,1-2H3,(H,21,23)
• InChIKey: UOQRRJAGGXNSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0680294
• LogD (pH = 7.4): 2.0680451
• Log P: 2.0680459
• 摩尔折射率: 90.9985 cm^3
• 极化性: 34.321033 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 2.47
• LOG S: -3.6
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7