2-cyclopropyl-N-[2-(2,3-dimethoxyphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 766626
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(ncc(C(=O)NCCc2c(c(OC)ccc2)OC)cn1)C1CC1
• Canonical SMILES: COc1c(CCNC(=O)c2cnc(nc2)C2CC2)cccc1OC
• InChI: InChI=1S/C18H21N3O3/c1-23-15-5-3-4-12(16(15)24-2)8-9-19-18(22)14-10-20-17(21-11-14)13-6-7-13/h3-5,10-11,13H,6-9H2,1-2H3,(H,19,22)
• InChIKey: HLALADFZNBRWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(2,3-dimethoxyphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(2,3-dimethoxyphenyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(2,3-dimethoxyphenyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.166784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8911446
• LogD (pH = 7.4): 1.8911508
• Log P: 1.8911515
• 摩尔折射率: 91.015 cm^3
• 极化性: 34.42168 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 1.25
• LOG S: -2.65
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7