5-chloro-4-[4-({imidazo[1,2-a]pyridin-2-ylmethyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 747570
• 分子式: C18H22ClN7
• 平均质量: 371.86718
• 单一同位素质量: 371.16252142
• SMILES: c1(nc(nc(c1Cl)C)N)N1CCC(NCc2nc3n(c2)cccc3)CC1
• Canonical SMILES: Nc1nc(C)c(c(n1)N1CCC(CC1)NCc1nc2n(c1)cccc2)Cl
• InChI: InChI=1S/C18H22ClN7/c1-12-16(19)17(24-18(20)22-12)25-8-5-13(6-9-25)21-10-14-11-26-7-3-2-4-15(26)23-14/h2-4,7,11,13,21H,5-6,8-10H2,1H3,(H2,20,22,24)
• InChIKey: SAFRKJKIBPJKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-[4-({imidazo[1,2-a]pyridin-2-ylmethyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 5-chloro-4-[4-({imidazo[1,2-a]pyridin-2-ylmethyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 5-chloro-4-{4-[(imidazo[1,2-a]pyridin-2-ylmethyl)amino]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.950706
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7824118
• LogD (pH = 7.4): 0.10472188
• Log P: 1.5735185
• 摩尔折射率: 105.6323 cm^3
• 极化性: 38.875683 Å^3
• 极化表面积: 84.37 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.2
• 极化表面积: 84.37 Å^2
• 可自由旋转的化学键: 4