(1-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 322227
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(n(nc1CO)C)CCN(c1nc(nc3c1CCC3)c1ccccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O/c1-25-19-10-11-26(12-16(19)18(13-27)24-25)21-15-8-5-9-17(15)22-20(23-21)14-6-3-2-4-7-14/h2-4,6-7,27H,5,8-13H2,1H3
• InChIKey: GBBBIBLGSRKKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [1-methyl-5-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.012318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.90784
• LogD (pH = 7.4): 3.271665
• Log P: 3.2790294
• 摩尔折射率: 128.4401 cm^3
• 极化性: 39.91804 Å^3
• 极化表面积: 67.07 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: 1.82
• LOG S: -3.39
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3