dimethyl({[4-methyl-5-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 619645
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C20H27N7O/c1-14-6-5-7-17-21-16(12-27(14)17)20(28)26-10-8-15(9-11-26)19-23-22-18(25(19)4)13-24(2)3/h5-7,12,15H,8-11,13H2,1-4H3
• InChIKey: ZDQNIEVHNIBLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8488473
• LogD (pH = 7.4): 0.14363545
• Log P: 0.195038
• 摩尔折射率: 111.7602 cm^3
• 极化性: 40.720634 Å^3
• 极化表面积: 71.56 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.58
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4