2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 790718
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C17H23N5O/c1-6-13-7-8-14(18-9-13)11-22(5)16(23)15-10-19-17(21(3)4)20-12(15)2/h7-10H,6,11H2,1-5H3
• InChIKey: JIBGUZQZJOYACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(5-ethylpyridin-2-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[(5-ethyl-2-pyridinyl)methyl]-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7623892
• LogD (pH = 7.4): 1.8115253
• Log P: 1.8121905
• 摩尔折射率: 92.1359 cm^3
• 极化性: 33.945316 Å^3
• 极化表面积: 62.22 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: 1.56
• LOG S: -1.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5