2-methyl-5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 736079
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H19N5O3/c1-10-18-8-12(15(23)19-10)16(24)21-6-3-4-11(9-21)13(22)14-17-5-7-20(14)2/h5,7-8,11H,3-4,6,9H2,1-2H3,(H,18,19,23)
• InChIKey: CANONZWBKLTMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: {1-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 10.940127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0934125
• LogD (pH = 7.4): 1.1096036
• Log P: 1.1099395
• 摩尔折射率: 87.8866 cm^3
• 极化性: 32.393642 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.75
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3