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

• ChemBase编号: 616668
• 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([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccn2)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H20N6O/c1-13-4-2-5-15-17(13)24-18(22-15)14-6-10-25(11-7-14)19(27)16-12-26-9-3-8-21-20(26)23-16/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,22,24)
• InChIKey: RIZOKZNBMWQEIL-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)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3281258
• LogD (pH = 7.4): 1.6763612
• Log P: 1.6835841
• 摩尔折射率: 103.478 cm^3
• 极化性: 39.3985 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: 1.29
• LOG S: -4.04
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2