2-methyl-6-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 533536
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(C(=O)c2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCCC(C1)c1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H19N5O2/c1-10-7-18-14(8-17-10)16(23)21-5-3-4-12(9-21)13-6-15(22)20-11(2)19-13/h6-8,12H,3-5,9H2,1-2H3,(H,19,20,22)
• InChIKey: VIAZXLPLMCIMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]-3H-pyrimidin-4-one
• 别名: 2-methyl-6-{1-[(5-methylpyrazin-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9719816
• LogD (pH = 7.4): -0.97687584
• Log P: -0.9719112
• 摩尔折射率: 85.4379 cm^3
• 极化性: 31.838755 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.83
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2