5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 448196
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(cnc1cccc2)CN(Cc1cnc(nc1)NC(C)C)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C17H22N6/c1-13(2)21-17-19-8-14(9-20-17)11-22(3)12-15-10-18-16-6-4-5-7-23(15)16/h4-10,13H,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: QQEOEGWMICMVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-isopropylpyrimidin-2-amine
• 别名: 5-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35531
• LogD (pH = 7.4): 1.1565402
• Log P: 1.3468572
• 摩尔折射率: 94.9407 cm^3
• 极化性: 34.799854 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: 1.86
• LOG S: -2.04
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 6