(1-methyl-5-{[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 477835
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nn2c(c1)CN(c1ncccn1)CCC2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nn2c(c1)CN(CCC2)c1ncccn1)C
• InChI: InChI=1S/C20H26N8O/c1-25-19-4-9-26(13-17(19)18(14-29)24-25)11-15-10-16-12-27(7-3-8-28(16)23-15)20-21-5-2-6-22-20/h2,5-6,10,29H,3-4,7-9,11-14H2,1H3
• InChIKey: PTSBTSQILBTPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{[5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (1-methyl-5-{[5-(2-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.013347
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.43543226
• LogD (pH = 7.4): 0.007940365
• Log P: 0.01784655
• 摩尔折射率: 134.5145 cm^3
• 极化性: 41.356632 Å^3
• 极化表面积: 88.13 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: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.7
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 4