2-amino-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-methylpropan-1-one

• ChemBase编号: 453864
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)C(N)(C)C)CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C(N)(C)C)Cc1cccnc1N
• InChI: InChI=1S/C15H25N5O2/c1-15(2,17)14(22)20-7-6-19(9-12(21)10-20)8-11-4-3-5-18-13(11)16/h3-5,12,21H,6-10,17H2,1-2H3,(H2,16,18)
• InChIKey: VMMMSEHQMWFLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-methylpropan-1-one
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-(2-methylalanyl)-1,4-diazepan-6-ol

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -1.08
• LOG S: -1.83
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -5.14578
• LogD (pH = 7.4): -2.3651037
• Log P: -1.016419
• 摩尔折射率: 86.3084 cm^3
• 极化性: 33.14364 Å^3
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.496558
• 质子受体: 6
• 质子供体: 3