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

• ChemBase编号: 322816
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c(N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C20H28N6O2/c1-14-15(2)21-20(24-8-3-4-9-24)22-19(14)25-10-5-11-26-17(13-25)12-16(23-26)6-7-18(27)28/h12H,3-11,13H2,1-2H3,(H,27,28)
• InChIKey: JHAZLJMNUGNTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-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: 3.8904538
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.36041465
• LogD (pH = 7.4): 0.05514057
• Log P: 0.34398985
• 摩尔折射率: 120.7874 cm^3
• 极化性: 40.00716 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.62
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5