2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 338173
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2nc3c(n2C)cccc3)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H20N6O/c1-24-17-6-3-2-5-15(17)22-18(24)14-7-11-25(12-8-14)19(27)16-13-26-10-4-9-21-20(26)23-16/h2-6,9-10,13-14H,7-8,11-12H2,1H3
• InChIKey: RATSIYXRFCINAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1-methyl-1,3-benzodiazole
• 别名: 2-{[4-(1-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2337753
• LogD (pH = 7.4): 1.3913673
• Log P: 1.3938388
• 摩尔折射率: 103.3335 cm^3
• 极化性: 39.39549 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 1.3
• LOG S: -4.05
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2