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

• ChemBase编号: 493173
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C17H19N5O3S/c23-15(24)3-2-11-8-12-9-21(5-1-6-22(12)20-11)10-14-18-13-4-7-26-16(13)17(25)19-14/h4,7-8H,1-3,5-6,9-10H2,(H,23,24)(H,18,19,25)
• InChIKey: FWINSWKTQHYHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-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: 3.8360503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1502589
• LogD (pH = 7.4): -2.718441
• Log P: -0.57359797
• 摩尔折射率: 109.4835 cm^3
• 极化性: 36.132717 Å^3
• 极化表面积: 99.82 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: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5