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

• ChemBase编号: 640487
• 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)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C20H28N6O2/c1-24(2)20-21-17-7-4-3-6-16(17)19(22-20)25-10-5-11-26-15(13-25)12-14(23-26)8-9-18(27)28/h12H,3-11,13H2,1-2H3,(H,27,28)
• InChIKey: CSPMOYCQXRRINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-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: 3.8839846
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6428724
• LogD (pH = 7.4): 0.24315527
• Log P: 0.6205261
• 摩尔折射率: 120.6721 cm^3
• 极化性: 40.005966 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: 2.68
• LOG S: -3.9
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5