2-methyl-5-propyl-4-(2,3,4-trimethoxyphenyl)pyrimidine

• ChemBase编号: 637252
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c2nc(ncc2CCC)C)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CCCc1cnc(nc1c1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C17H22N2O3/c1-6-7-12-10-18-11(2)19-15(12)13-8-9-14(20-3)17(22-5)16(13)21-4/h8-10H,6-7H2,1-5H3
• InChIKey: OLIBHSUZCLUNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-propyl-4-(2,3,4-trimethoxyphenyl)pyrimidine
• IUPAC传统名: 2-methyl-5-propyl-4-(2,3,4-trimethoxyphenyl)pyrimidine
• 别名: 2-methyl-5-propyl-4-(2,3,4-trimethoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3503761
• LogD (pH = 7.4): 3.3508174
• Log P: 3.3508232
• 摩尔折射率: 85.7437 cm^3
• 极化性: 34.259853 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.48
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 6