6-methyl-4-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 624207
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)N2CC(c3ncncc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H18N4O2/c1-11-7-13(8-15(21)19-11)16(22)20-6-2-3-12(9-20)14-4-5-17-10-18-14/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,19,21)
• InChIKey: ZGHOOVFHQHKSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07216211
• LogD (pH = 7.4): -0.0722372
• Log P: -0.07213256
• 摩尔折射率: 84.3772 cm^3
• 极化性: 31.12949 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2