4-(2,6-dimethylpyridin-3-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyrimidin-2-amine

• ChemBase编号: 570167
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12nc(cn1cccn2)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H21N7/c1-4-16(18-12-27-11-5-9-22-20(27)26-18)24-19-21-10-8-17(25-19)15-7-6-13(2)23-14(15)3/h5-12,16H,4H2,1-3H3,(H,21,24,25)
• InChIKey: SLCRVEQZRGTJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.473934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5202208
• LogD (pH = 7.4): 1.9993006
• Log P: 2.0107238
• 摩尔折射率: 106.4923 cm^3
• 极化性: 40.4613 Å^3
• 极化表面积: 80.89 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 5