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

• ChemBase编号: 679091
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nc(cc(n1)c1cc(c(c(c1)OC)OC)OC)N)N1CCCC1
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C17H22N4O3/c1-22-13-8-11(9-14(23-2)16(13)24-3)12-10-15(18)20-17(19-12)21-6-4-5-7-21/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
• InChIKey: LQGKGKQGHORWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4558457
• LogD (pH = 7.4): 2.4982166
• Log P: 2.5679562
• 摩尔折射率: 93.8056 cm^3
• 极化性: 35.953117 Å^3
• 极化表面积: 82.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.97
• 极化表面积: 82.73 Å^2
• 可自由旋转的化学键: 5