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

• ChemBase编号: 716171
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCc1n2c(nc1)cccc2
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C21H17N7/c1-2-6-17(7-3-1)28-15-16(12-25-28)19-9-10-22-21(26-19)24-14-18-13-23-20-8-4-5-11-27(18)20/h1-13,15H,14H2,(H,22,24,26)
• InChIKey: PGTHHVOROKNPEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9503765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1088574
• LogD (pH = 7.4): 2.7252054
• Log P: 2.7509716
• 摩尔折射率: 110.3565 cm^3
• 极化性: 42.13751 Å^3
• 极化表面积: 72.93 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: 3.37
• LOG S: -4.75
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5