2-(3-methylbutyl)-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 755294
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(nc([nH]c(=O)c1)CCC(C)C)C1CN(CCC1)C
• Canonical SMILES: CC(CCc1nc(cc(=O)[nH]1)C1CCCN(C1)C)C
• InChI: InChI=1S/C15H25N3O/c1-11(2)6-7-14-16-13(9-15(19)17-14)12-5-4-8-18(3)10-12/h9,11-12H,4-8,10H2,1-3H3,(H,16,17,19)
• InChIKey: RTGNVGKSDWNWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutyl)-6-(1-methylpiperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-methylbutyl)-6-(1-methylpiperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-methylbutyl)-6-(1-methylpiperidin-3-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.350121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2416964
• LogD (pH = 7.4): 0.47482365
• Log P: 1.421889
• 摩尔折射率: 78.968 cm^3
• 极化性: 30.119974 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.68
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4