{[5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 313970
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C18H24N8O/c1-23(2)12-15-21-22-16(24(15)3)13-5-9-25(10-6-13)17(27)14-11-26-8-4-7-19-18(26)20-14/h4,7-8,11,13H,5-6,9-10,12H2,1-3H3
• InChIKey: GGPULNGBHUIVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9956825
• LogD (pH = 7.4): -1.0081173
• Log P: -0.9567778
• 摩尔折射率: 105.4637 cm^3
• 极化性: 38.10222 Å^3
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.29
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 4