4-methyl-6-[3-(4-propylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-2-amine

• ChemBase编号: 776915
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(nc(c2)C)N)C1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H24N6O/c1-3-4-14-5-7-15(8-6-14)19-16-12-27(10-9-17(16)25-26-19)20(28)18-11-13(2)23-21(22)24-18/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,25,26)(H2,22,23,24)
• InChIKey: GPXMURLIKCRCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(4-propylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(4-propylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-6-{[3-(4-propylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.092524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9091988
• LogD (pH = 7.4): 2.9102743
• Log P: 2.910288
• 摩尔折射率: 111.0649 cm^3
• 极化性: 41.867744 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 3.05
• LOG S: -4.55
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4