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

• ChemBase编号: 560415
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(c2c(nc(n1)C)onc2C)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H20N6O3/c1-10-15-16(18-11(2)19-17(15)26-21-10)22-6-3-7-23-13(9-22)8-12(20-23)4-5-14(24)25/h8H,3-7,9H2,1-2H3,(H,24,25)
• InChIKey: IDLVMRGDLBCVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{dimethyl-[1,2]oxazolo[5,4-d]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-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-[5-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-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: 3.9673626
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.21116999
• LogD (pH = 7.4): -1.8700074
• Log P: 1.3388414
• 摩尔折射率: 106.1773 cm^3
• 极化性: 35.132263 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.87
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 4