6-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]-2-[2-(pyridin-2-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 474597
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: n1c(cc(=O)[nH]c1CCc1ncccc1)C1CCN(C2CC(CCC2)(C)C)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)CCc1ccccn1)C1CCN(CC1)C1CCCC(C1)(C)C
• InChI: InChI=1S/C24H34N4O/c1-24(2)12-5-7-20(17-24)28-14-10-18(11-15-28)21-16-23(29)27-22(26-21)9-8-19-6-3-4-13-25-19/h3-4,6,13,16,18,20H,5,7-12,14-15,17H2,1-2H3,(H,26,27,29)
• InChIKey: UWAVQYDGXOMEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]-2-[2-(pyridin-2-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]-2-[2-(pyridin-2-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 6-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]-2-(2-pyridin-2-ylethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.2276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40378958
• LogD (pH = 7.4): 0.35186324
• Log P: 2.0634212
• 摩尔折射率: 117.4694 cm^3
• 极化性: 45.384506 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5