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

• ChemBase编号: 773565
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(nc(c1)CNC1CCN(c3nc(nc(c3)CC)C)CC1)ccc(c2)C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H28N6/c1-4-17-11-21(24-16(3)23-17)26-9-7-18(8-10-26)22-12-19-14-27-13-15(2)5-6-20(27)25-19/h5-6,11,13-14,18,22H,4,7-10,12H2,1-3H3
• InChIKey: DDWMQQSQHPNJPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1020676
• LogD (pH = 7.4): 1.8104988
• Log P: 3.2124546
• 摩尔折射率: 110.4736 cm^3
• 极化性: 41.20474 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: 2.67
• LOG S: -3.13
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5