6-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 668301
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)n2c(nc1C)nccc2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H20N6O/c1-12-6-7-14-15(11-12)24-18(23-14)16-5-3-9-25(16)19(27)17-13(2)22-20-21-8-4-10-26(17)20/h4,6-8,10-11,16H,3,5,9H2,1-2H3,(H,23,24)
• InChIKey: VLYUWPZGZHOGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• 别名: 2-methyl-3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.603439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2094396
• LogD (pH = 7.4): 1.3691947
• Log P: 1.3717315
• 摩尔折射率: 103.308 cm^3
• 极化性: 39.318806 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 1.54
• LOG S: -4.25
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2