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

• ChemBase编号: 494373
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nc(nc2c1CCC2)N)N1CC(CN(Cc2nc(no2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(N)nc2c1CCC2)Cc1onc(n1)C
• InChI: InChI=1S/C16H23N7O2/c1-10-18-14(25-21-10)9-22-5-6-23(8-11(24)7-22)15-12-3-2-4-13(12)19-16(17)20-15/h11,24H,2-9H2,1H3,(H2,17,19,20)
• InChIKey: CYPKDHHBTHSQDS-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498482
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4960191
• LogD (pH = 7.4): 0.5993713
• Log P: 0.97453845
• 摩尔折射率: 95.7609 cm^3
• 极化性: 34.469288 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.08
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 3