1-(2-methyl-6-propylpyrimidin-4-yl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-amine

• ChemBase编号: 489366
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c12n(cc(n1)CNC1CCN(c3nc(nc(c3)CCC)C)CC1)ccc(c2)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H30N6/c1-4-5-19-13-22(25-17(3)24-19)27-10-7-18(8-11-27)23-14-20-15-28-9-6-16(2)12-21(28)26-20/h6,9,12-13,15,18,23H,4-5,7-8,10-11,14H2,1-3H3
• InChIKey: JRGRPUODCBVJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-amine
• 别名: N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-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): -0.6471903
• LogD (pH = 7.4): 2.2350273
• Log P: 3.6326938
• 摩尔折射率: 115.0746 cm^3
• 极化性: 43.049614 Å^3
• 极化表面积: 58.35 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.68
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 6