6-methyl-2-{[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 835322
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [nH]1c(nc(cc1=O)C)NCCN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1CCNc1nc(C)cc(=O)[nH]1)(C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-14-12-16(24)22-18(21-14)20-10-11-23-13-19(2,9-8-17(23)25)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H2,20,21,22,24)
• InChIKey: USHLRDOFRRDSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]amino}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)ethyl]amino}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.101988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4564384
• LogD (pH = 7.4): 1.4800767
• Log P: 1.4881074
• 摩尔折射率: 97.4935 cm^3
• 极化性: 36.85119 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.92
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5