2-cyclopropyl-N-[2-(4-ethoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 779951
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(ncc(C(=O)NCCc2ccc(cc2)OCC)cn1)C1CC1
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C18H21N3O2/c1-2-23-16-7-3-13(4-8-16)9-10-19-18(22)15-11-20-17(21-12-15)14-5-6-14/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3,(H,19,22)
• InChIKey: UVZNICDBZPGJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(4-ethoxyphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(4-ethoxyphenyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(4-ethoxyphenyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.166806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.437013
• LogD (pH = 7.4): 2.437019
• Log P: 2.4370198
• 摩尔折射率: 89.3004 cm^3
• 极化性: 33.72965 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.15
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7