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

• ChemBase编号: 525864
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)Cc2ccccc2)CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1ccccc1)Cc1cccnc1N
• InChI: InChI=1S/C19H24N4O2/c20-19-16(7-4-8-21-19)12-22-9-10-23(14-17(24)13-22)18(25)11-15-5-2-1-3-6-15/h1-8,17,24H,9-14H2,(H2,20,21)
• InChIKey: KCSDWIHXLHTZEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7572438
• LogD (pH = 7.4): 0.6083831
• Log P: 0.74052054
• 摩尔折射率: 98.4634 cm^3
• 极化性: 37.516735 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.26
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4