1-[(2-aminopyridin-3-yl)methyl]-4-(isoquinolin-1-yl)-1,4-diazepan-6-ol

• ChemBase编号: 514604
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(c2c3c(ccn2)cccc3)CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc2c1cccc2)Cc1cccnc1N
• InChI: InChI=1S/C20H23N5O/c21-19-16(5-3-8-22-19)12-24-10-11-25(14-17(26)13-24)20-18-6-2-1-4-15(18)7-9-23-20/h1-9,17,26H,10-14H2,(H2,21,22)
• InChIKey: JPZNDQRSGOQBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyridin-3-yl)methyl]-4-(isoquinolin-1-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(2-aminopyridin-3-yl)methyl]-4-(isoquinolin-1-yl)-1,4-diazepan-6-ol
• 别名: 1-[(2-aminopyridin-3-yl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498959
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7379891
• LogD (pH = 7.4): 1.3515908
• Log P: 1.9366684
• 摩尔折射率: 104.5756 cm^3
• 极化性: 40.393272 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.76
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3