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

• ChemBase编号: 650643
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C17H18N6O3/c24-15(25)4-3-12-9-13-10-21(7-2-8-23(13)20-12)16(26)14-11-22-6-1-5-18-17(22)19-14/h1,5-6,9,11H,2-4,7-8,10H2,(H,24,25)
• InChIKey: SIPLECABCLQZLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.2793188
• LogD (pH = 7.4): -3.8471177
• Log P: -0.59186035
• 摩尔折射率: 105.0641 cm^3
• 极化性: 34.427654 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.820643
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -1.42
• LOG S: -1.88
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6