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

• ChemBase编号: 494065
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1c(nccc1c1ccccc1)CCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-2-17-22-12-15(13-23-17)19(25)21-11-9-18-20-10-8-16(24-18)14-6-4-3-5-7-14/h3-8,10,12-13H,2,9,11H2,1H3,(H,21,25)
• InChIKey: VHJNIYVZZVQDRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.196953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.722431
• LogD (pH = 7.4): 2.7224917
• Log P: 2.7224932
• 摩尔折射率: 96.1999 cm^3
• 极化性: 37.42276 Å^3
• 极化表面积: 80.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.42
• 极化表面积: 80.66 Å^2