6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 413153
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-4-5-14(19-11-12)18(26)6-8-22(9-7-18)16(24)13-10-15(23)21(3)17(25)20(13)2/h4-5,10-11,26H,6-9H2,1-3H3
• InChIKey: MHHMCINELFENGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[4-hydroxy-4-(5-methyl-2-pyridinyl)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 13.39756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6105924
• LogD (pH = 7.4): -0.49373558
• Log P: -0.49200213
• 摩尔折射率: 95.4224 cm^3
• 极化性: 35.90877 Å^3
• 极化表面积: 94.05 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: -0.19
• LOG S: -2.96
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 2