1-(2-amino-9H-purin-6-yl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 605818
• 分子式: C14H20N10O
• 平均质量: 344.375
• 单一同位素质量: 344.18215531
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(CN(Cc2n(cnn2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(N)nc2c1nc[nH]2)Cc1nncn1C
• InChI: InChI=1S/C14H20N10O/c1-22-8-18-21-10(22)6-23-2-3-24(5-9(25)4-23)13-11-12(17-7-16-11)19-14(15)20-13/h7-9,25H,2-6H2,1H3,(H3,15,16,17,19,20)
• InChIKey: HOTHOUPCLZVNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-9H-purin-6-yl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-amino-9H-purin-6-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(2-amino-9H-purin-6-yl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.750439
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.4206638
• LogD (pH = 7.4): -1.6606491
• Log P: -1.5850042
• 摩尔折射率: 94.9938 cm^3
• 极化性: 34.30289 Å^3
• 极化表面积: 137.9 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: 3
• Log P: -0.49
• LOG S: -1.59
• 极化表面积: 137.9 Å^2
• 可自由旋转的化学键: 3