5-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase编号: 464412
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12n(nc(c1)C)CCCN(C(=O)c1c(nc(nc1)c1ncccc1)O)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C18H18N6O2/c1-12-9-13-11-23(7-4-8-24(13)22-12)18(26)14-10-20-16(21-17(14)25)15-5-2-3-6-19-15/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,20,21,25)
• InChIKey: PIGCKMWKGZDGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 5-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-2-pyridin-2-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.607898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.840813
• LogD (pH = 7.4): 1.8413603
• Log P: 1.8416321
• 摩尔折射率: 117.6521 cm^3
• 极化性: 36.192287 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.93
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2