N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 695824
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n12c(nc(c1)CNC1CCN(c3nc(ncc3)SC)CC1)ccc(c2)C
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H24N6S/c1-14-3-4-17-22-16(13-25(17)12-14)11-21-15-6-9-24(10-7-15)18-5-8-20-19(23-18)26-2/h3-5,8,12-13,15,21H,6-7,9-11H2,1-2H3
• InChIKey: RNQNOMFJVZAKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41096056
• LogD (pH = 7.4): 1.5092962
• Log P: 2.8086681
• 摩尔折射率: 109.3357 cm^3
• 极化性: 40.750507 Å^3
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.22
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5