4-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 854114
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)C)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H17N5O2/c1-9-15-5-2-11(17-9)10-3-6-19(7-4-10)13(20)12-8-16-14(21)18-12/h2,5,8,10H,3-4,6-7H2,1H3,(H2,16,18,21)
• InChIKey: XYFMWPDQQAJKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
• 别名: 4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.123475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6376245
• LogD (pH = 7.4): 0.6302023
• Log P: 0.63803196
• 摩尔折射率: 76.9419 cm^3
• 极化性: 28.786278 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.85
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2