5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 394806
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)C2CN(Cc3cnc(nc3)N)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H24N4O3/c1-25-15-5-6-16(17(8-15)26-2)18(24)14-4-3-7-23(12-14)11-13-9-21-19(20)22-10-13/h5-6,8-10,14H,3-4,7,11-12H2,1-2H3,(H2,20,21,22)
• InChIKey: UROATBBAKXGQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: {1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}(2,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.054857
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.026002137
• LogD (pH = 7.4): 1.355644
• Log P: 1.508907
• 摩尔折射率: 100.8828 cm^3
• 极化性: 38.055363 Å^3
• 极化表面积: 90.57 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: 1.92
• LOG S: -2.2
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 4