4-methyl-6-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 653490
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(c1)C)c1cnccc1)C2)C(C)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C19H22N6/c1-12(2)18-15-11-25(8-6-16(15)23-24-18)17-9-13(3)21-19(22-17)14-5-4-7-20-10-14/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,23,24)
• InChIKey: FRCZEAZOYOQQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 3-isopropyl-5-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.724655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.877969
• LogD (pH = 7.4): 3.3098824
• Log P: 3.3194132
• 摩尔折射率: 110.7005 cm^3
• 极化性: 37.37779 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.15
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3