6-(2,3-dimethoxy-5-methylphenyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 781899
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(cc(n1)c1c(c(cc(c1)C)OC)OC)N)N1CCCC1
• Canonical SMILES: COc1c(OC)cc(cc1c1cc(N)nc(n1)N1CCCC1)C
• InChI: InChI=1S/C17H22N4O2/c1-11-8-12(16(23-3)14(9-11)22-2)13-10-15(18)20-17(19-13)21-6-4-5-7-21/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
• InChIKey: IAGIRXHOOGGWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dimethoxy-5-methylphenyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-(2,3-dimethoxy-5-methylphenyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 6-(2,3-dimethoxy-5-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6925292
• LogD (pH = 7.4): 3.225092
• Log P: 3.239049
• 摩尔折射率: 92.3836 cm^3
• 极化性: 35.203346 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.07
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4