{3-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 461057
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C20H27N7O/c1-24(2)9-4-11-25-14-8-21-18(25)16-5-12-26(13-6-16)19(28)17-15-27-10-3-7-22-20(27)23-17/h3,7-8,10,14-16H,4-6,9,11-13H2,1-2H3
• InChIKey: DSMWFYBMMHSJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: (3-{2-[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0292773
• LogD (pH = 7.4): -2.2038746
• Log P: 0.06771486
• 摩尔折射率: 110.2623 cm^3
• 极化性: 40.799267 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.91
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 6