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

• ChemBase编号: 557788
• 分子式: C23H21N7
• 平均质量: 395.45974
• 单一同位素质量: 395.18584371
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCc1n2c(nc1)cccc2
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1cnc2n1cccc2)C)c1ccccc1
• InChI: InChI=1S/C23H21N7/c1-16-22(17(2)30(28-16)18-8-4-3-5-9-18)20-11-12-24-23(27-20)26-15-19-14-25-21-10-6-7-13-29(19)21/h3-14H,15H2,1-2H3,(H,24,26,27)
• InChIKey: QCSIIRFVOYGNRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4393458
• LogD (pH = 7.4): 3.0561314
• Log P: 3.0819032
• 摩尔折射率: 120.0977 cm^3
• 极化性: 45.665314 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: 3.31
• LOG S: -4.91
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5