N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 610258
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cncnc1CCC)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O2/c1-3-4-13-12(9-16-11-18-13)15(22)20(7-8-21)10-14-17-5-6-19(14)2/h5-6,9,11,21H,3-4,7-8,10H2,1-2H3
• InChIKey: GWMIKTZTSZZIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71162987
• LogD (pH = 7.4): -0.18071315
• Log P: -0.16305384
• 摩尔折射率: 83.4969 cm^3
• 极化性: 31.172972 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.22
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7