2,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpyrimidine-4-carboxamide

• ChemBase编号: 765009
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)nc(nc(c1)C)C
• Canonical SMILES: CCCN(C(=O)c1cc(C)nc(n1)C)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O/c1-5-7-20(10-14-16-6-8-19(14)4)15(21)13-9-11(2)17-12(3)18-13/h6,8-9H,5,7,10H2,1-4H3
• InChIKey: XVRXMWKUSMYLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-N-propylpyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.635082
• LogD (pH = 7.4): 1.18827
• Log P: 1.2062905
• 摩尔折射率: 81.5017 cm^3
• 极化性: 30.454597 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.84
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5