5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 841052
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1CCC(c2ncc(cc2)C)(CC1)O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)CCc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H24N4O3/c1-13-3-4-15(19-11-13)18(25)6-9-22(10-7-18)8-5-14-12-20-17(24)21(2)16(14)23/h3-4,11-12,25H,5-10H2,1-2H3,(H,20,24)
• InChIKey: WNAQRSMXFXCAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.085738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.632996
• LogD (pH = 7.4): -0.85537887
• Log P: 0.12847285
• 摩尔折射率: 94.2184 cm^3
• 极化性: 36.174908 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.03
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4