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

• ChemBase编号: 524312
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)N1CCCCC1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C19H28N6/c1-14(2)18-16-13-24(9-6-17(16)22-23-18)12-15-10-20-19(21-11-15)25-7-4-3-5-8-25/h10-11,14H,3-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: VTIWUEMETIEVKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.730864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72221285
• LogD (pH = 7.4): 2.380049
• Log P: 2.7630658
• 摩尔折射率: 103.172 cm^3
• 极化性: 38.07963 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.79
• LOG S: -3.06
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4