2-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-5-methylpyrimidin-4-amine

• ChemBase编号: 849153
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(N2CC(C(=O)c3c(cc(cc3)OC)OC)CCC2)ncc(c1N)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H24N4O3/c1-12-10-21-19(22-18(12)20)23-8-4-5-13(11-23)17(24)15-7-6-14(25-2)9-16(15)26-3/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H2,20,21,22)
• InChIKey: ZRWPCCJLOPHSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-5-methylpyrimidin-4-amine
• 别名: [1-(4-amino-5-methylpyrimidin-2-yl)piperidin-3-yl](2,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.962494
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6352623
• LogD (pH = 7.4): 2.670042
• Log P: 2.783433
• 摩尔折射率: 102.1234 cm^3
• 极化性: 37.59848 Å^3
• 极化表面积: 90.57 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: 3.71
• LOG S: -4.97
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5