2-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 544218
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H17N5O/c1-3-16-19-8-12(9-20-16)17(23)22(2)11-13-10-18-14-6-4-5-7-15(14)21-13/h4-10H,3,11H2,1-2H3
• InChIKey: ZDZYHRZUVAHBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-(2-quinoxalinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6450117
• LogD (pH = 7.4): 1.6450518
• Log P: 1.6450523
• 摩尔折射率: 86.3282 cm^3
• 极化性: 33.98199 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.83
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4