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

• ChemBase编号: 836603
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: c1(nc(nc2c1CCC2)N)N1CC(CN(C(=O)c2[nH]nnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(N)nc2c1CCC2)C(=O)c1[nH]nnc1
• InChI: InChI=1S/C15H20N8O2/c16-15-18-11-3-1-2-10(11)13(19-15)22-4-5-23(8-9(24)7-22)14(25)12-6-17-21-20-12/h6,9,24H,1-5,7-8H2,(H2,16,18,19)(H,17,20,21)
• InChIKey: PXZXPWSCWXJENV-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-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(3H-1,2,3-triazole-4-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 6.11069
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.1343632
• LogD (pH = 7.4): -1.8515716
• Log P: -1.8300868
• 摩尔折射率: 93.4444 cm^3
• 极化性: 33.065052 Å^3
• 极化表面积: 137.15 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: 6
• 质子供体: 3
• Log P: -1.68
• LOG S: -1.59
• 极化表面积: 137.15 Å^2
• 可自由旋转的化学键: 2