1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 437299
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c1(nc(nc2c1CCC2)N)N1CC(CN(C(=O)c2nonc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(N)nc2c1CCC2)C(=O)c1cnon1
• InChI: InChI=1S/C15H19N7O3/c16-15-18-11-3-1-2-10(11)13(19-15)21-4-5-22(8-9(23)7-21)14(24)12-6-17-25-20-12/h6,9,23H,1-5,7-8H2,(H2,16,18,19)
• InChIKey: QGKWPKAVBUCWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,2,5-oxadiazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(1,2,5-oxadiazol-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4796715
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9137942
• LogD (pH = 7.4): -0.58971626
• Log P: -0.24375257
• 摩尔折射率: 91.5211 cm^3
• 极化性: 32.30547 Å^3
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.58
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 2