4-(2,6-dimethoxy-4-methylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 314139
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc(nc(c1C)C)N1CCCC1)c1c(cc(cc1OC)C)OC
• Canonical SMILES: COc1cc(C)cc(c1c1nc(nc(c1C)C)N1CCCC1)OC
• InChI: InChI=1S/C19H25N3O2/c1-12-10-15(23-4)17(16(11-12)24-5)18-13(2)14(3)20-19(21-18)22-8-6-7-9-22/h10-11H,6-9H2,1-5H3
• InChIKey: PNODLVLPDIFMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxy-4-methylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-(2,6-dimethoxy-4-methylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-(2,6-dimethoxy-4-methylphenyl)-5,6-dimethyl-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.114361
• LogD (pH = 7.4): 4.118259
• Log P: 4.118309
• 摩尔折射率: 97.0024 cm^3
• 极化性: 37.605328 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.01
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4