4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 322631
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(N2CC(C(=O)c3c(cc(cc3)OC)OC)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C19H24N4O4/c1-25-13-6-7-14(15(9-13)26-2)18(24)12-5-4-8-23(11-12)16-10-17(27-3)22-19(20)21-16/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H2,20,21,22)
• InChIKey: SGEPNIKUYNMVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: [1-(2-amino-6-methoxypyrimidin-4-yl)piperidin-3-yl](2,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.806935
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2831025
• LogD (pH = 7.4): 2.5486784
• Log P: 2.7067978
• 摩尔折射率: 103.8589 cm^3
• 极化性: 38.37626 Å^3
• 极化表面积: 99.8 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: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 99.8 Å^2
• 可自由旋转的化学键: 6