N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 454006
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CCOc1c(Cl)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1ccncc1)CCOc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-2-25(11-12-27-18-6-4-3-5-17(18)21)20(26)16-13-23-19(24-14-16)15-7-9-22-10-8-15/h3-10,13-14H,2,11-12H2,1H3
• InChIKey: PMUPFHLBMYMCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.923813
• LogD (pH = 7.4): 2.9257326
• Log P: 2.9257572
• 摩尔折射率: 114.9539 cm^3
• 极化性: 40.281876 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.92
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7