2-(dimethylamino)-N-[2-(3-ethoxyphenoxy)ethyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 394582
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N(CCOc2cc(OCC)ccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCOc1cccc(c1)OCCN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-6-25-15-8-7-9-16(12-15)26-11-10-23(5)18(24)17-13-20-19(22(3)4)21-14(17)2/h7-9,12-13H,6,10-11H2,1-5H3
• InChIKey: XQIVEBUJWNFLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(3-ethoxyphenoxy)ethyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(3-ethoxyphenoxy)ethyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(3-ethoxyphenoxy)ethyl]-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1081424
• LogD (pH = 7.4): 2.109102
• Log P: 2.1091142
• 摩尔折射率: 102.3242 cm^3
• 极化性: 38.130108 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8