1-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 754896
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)C(=O)c1c(C)nc3n1cccn3)cccc2
• InChI: InChI=1S/C20H20N6O2/c1-13-17(25-10-4-9-21-19(25)22-13)18(27)24-11-7-14(8-12-24)26-16-6-3-2-5-15(16)23-20(26)28/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,23,28)
• InChIKey: GDJKOBNVQKOLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 极化性: 38.551666 Å^3
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.898571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18362828
• LogD (pH = 7.4): 0.18370177
• Log P: 0.18370403
• 摩尔折射率: 106.7041 cm^3

Provided by Chembridge

• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.71