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

• ChemBase编号: 838378
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)cc(nc1N)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H24N4O3/c1-12-9-17(22-19(20)21-12)23-8-4-5-14(11-23)18(24)13-6-7-15(25-2)16(10-13)26-3/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H2,20,21,22)
• InChIKey: SOEFYALHRDLRTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.222002
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5256099
• LogD (pH = 7.4): 1.5341333
• Log P: 2.4013817
• 摩尔折射率: 101.6737 cm^3
• 极化性: 37.596153 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: 2.67
• LOG S: -4.08
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5