1-(4-aminopyrimidin-2-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 349111
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(ccn1)N)N1CC(CN(Cc2n(C3CC3)cnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)Cc1cncn1C1CC1
• InChI: InChI=1S/C16H23N7O/c17-15-3-4-19-16(20-15)22-6-5-21(9-14(24)10-22)8-13-7-18-11-23(13)12-1-2-12/h3-4,7,11-12,14,24H,1-2,5-6,8-10H2,(H2,17,19,20)
• InChIKey: YGUWFGPPFXSJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-[(3-cyclopropylimidazol-4-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(4-aminopyrimidin-2-yl)-4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496152
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.359104
• LogD (pH = 7.4): -0.24774209
• Log P: 0.03412637
• 摩尔折射率: 93.6762 cm^3
• 极化性: 34.427162 Å^3
• 极化表面积: 96.33 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: -0.06
• LOG S: -1.85
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4