1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase编号: 322974
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(c2c(onc2C)ncn1)N1CC(CN(Cc2n(cnc2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1c(C)no2)Cc1cncn1C
• InChI: InChI=1S/C16H21N7O2/c1-11-14-15(18-9-19-16(14)25-20-11)23-4-3-22(7-13(24)8-23)6-12-5-17-10-21(12)2/h5,9-10,13,24H,3-4,6-8H2,1-2H3
• InChIKey: XGQITRWAPYIRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0665958
• LogD (pH = 7.4): -0.6810216
• Log P: -0.39904273
• 摩尔折射率: 94.1324 cm^3
• 极化性: 34.968285 Å^3
• 极化表面积: 96.34 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: 1
• Log P: -1.83
• LOG S: -0.44
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 3