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

• ChemBase编号: 604711
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c27-19(28)6-5-16-10-17-14-25(8-3-9-26(17)24-16)13-15-11-22-20(23-12-15)18-4-1-2-7-21-18/h1-2,4,7,10-12H,3,5-6,8-9,13-14H2,(H,27,28)
• InChIKey: SLMLDHMOADNVFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8063376
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.534256
• LogD (pH = 7.4): -1.7507155
• Log P: -1.5386217
• 摩尔折射率: 125.9219 cm^3
• 极化性: 40.287357 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: -5.49
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6