4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 513419
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H21N5O3/c1-9-16-11(7-13(21)17-9)10-3-5-20(6-4-10)14(22)12-8-19(2)15(23)18-12/h7,10,12H,3-6,8H2,1-2H3,(H,18,23)(H,16,17,21)
• InChIKey: LCEDYPUGWXKXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 11.932407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.00934701
• LogD (pH = 7.4): 0.009346448
• Log P: 0.009358908
• 摩尔折射率: 83.28 cm^3
• 极化性: 31.516499 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -1.38
• LOG S: -1.66
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 2