N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 854201
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2nc(ncc2C)N(Cc2n3c(nc2)cccc3)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C18H19N7/c1-13-8-20-18(22-17(13)14-9-21-24(3)11-14)23(2)12-15-10-19-16-6-4-5-7-25(15)16/h4-11H,12H2,1-3H3
• InChIKey: UVDCNFNZMMFQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,5-dimethyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6019721
• LogD (pH = 7.4): 2.2160926
• Log P: 2.2417004
• 摩尔折射率: 110.1742 cm^3
• 极化性: 37.20244 Å^3
• 极化表面积: 64.14 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: 0
• Log P: 2.04
• LOG S: -3.37
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4