4,6-dimethyl-1-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 639630
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H24N4O2/c1-14-12-15(2)22(19(25)21-14)11-8-18(24)23-10-4-3-7-17(23)16-6-5-9-20-13-16/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3
• InChIKey: RCSRJUFCNNVROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73915946
• LogD (pH = 7.4): 0.8068038
• Log P: 0.8077569
• 摩尔折射率: 96.9386 cm^3
• 极化性: 36.657913 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.72
• LOG S: -1.0
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4