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

• ChemBase编号: 437199
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(nc1)CC)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1)CC)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O/c1-4-7-20(11-14-16-6-8-19(14)3)15(21)12-9-17-13(5-2)18-10-12/h6,8-10H,4-5,7,11H2,1-3H3
• InChIKey: PHEWWSPBJIGICP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69628865
• LogD (pH = 7.4): 1.2493993
• Log P: 1.2674195
• 摩尔折射率: 81.9091 cm^3
• 极化性: 30.526651 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.67
• LOG S: -1.87
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6