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

• ChemBase编号: 480475
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c12CN(C(=O)c3c(nc(C45CC6CC(C5)CC(C4)C6)nc3)O)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H29N5O2/c1-2-18-17-12-28(4-3-19(17)27-26-18)21(30)16-11-24-22(25-20(16)29)23-8-13-5-14(9-23)7-15(6-13)10-23/h11,13-15H,2-10,12H2,1H3,(H,26,27)(H,24,25,29)
• InChIKey: CZRNNLCGQQLKCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.861389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9375696
• LogD (pH = 7.4): 3.938042
• Log P: 3.9381957
• 摩尔折射率: 115.0734 cm^3
• 极化性: 42.954807 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.32
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3