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

• ChemBase编号: 633898
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(cc(=O)[nH]c1CCc1ncccc1)C1CCNCC1
• Canonical SMILES: O=c1cc(nc([nH]1)CCc1ccccn1)C1CCNCC1
• InChI: InChI=1S/C16H20N4O/c21-16-11-14(12-6-9-17-10-7-12)19-15(20-16)5-4-13-3-1-2-8-18-13/h1-3,8,11-12,17H,4-7,9-10H2,(H,19,20,21)
• InChIKey: JZFZGERYFUNWJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9058528
• LogD (pH = 7.4): -2.0457275
• Log P: -0.44494656
• 摩尔折射率: 82.1368 cm^3
• 极化性: 31.372253 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -1.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4