2-(adamantan-1-yl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidin-4-ol

• ChemBase编号: 755097
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H25N5O2/c27-18-16(19(28)26-2-1-17-15(11-26)9-23-25-17)10-22-20(24-18)21-6-12-3-13(7-21)5-14(4-12)8-21/h9-10,12-14H,1-8,11H2,(H,23,25)(H,22,24,27)
• InChIKey: JFGRHKAONMWGMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.860781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4896483
• LogD (pH = 7.4): 3.489559
• Log P: 3.4897058
• 摩尔折射率: 105.2893 cm^3
• 极化性: 39.36228 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.27
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2