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

• ChemBase编号: 711821
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(c1)C1CNCCC1)C)C2)C(C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C19H28N6/c1-12(2)19-15-11-25(8-6-16(15)23-24-19)18-9-17(21-13(3)22-18)14-5-4-7-20-10-14/h9,12,14,20H,4-8,10-11H2,1-3H3,(H,23,24)
• InChIKey: KYPFAGBGTGZLRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.724659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5489338
• LogD (pH = 7.4): 0.6055391
• Log P: 2.87201
• 摩尔折射率: 102.3483 cm^3
• 极化性: 37.922836 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.04
• LOG S: -2.42
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3