1-(4-aminopyrimidin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 406522
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C1(C(=O)N2CC(CN(c3nc(ccn3)N)CC2)O)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC(C1)O)c1nccc(n1)N
• InChI: InChI=1S/C15H23N5O3/c1-23-10-15(3-4-15)13(22)19-6-7-20(9-11(21)8-19)14-17-5-2-12(16)18-14/h2,5,11,21H,3-4,6-10H2,1H3,(H2,16,17,18)
• InChIKey: FJDDPXFXRKVGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• 别名: 1-(4-aminopyrimidin-2-yl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477866
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5053267
• LogD (pH = 7.4): -0.43119088
• Log P: -0.25605825
• 摩尔折射率: 86.8207 cm^3
• 极化性: 32.214634 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.65
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4