1-(5-chloropyridin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol

• ChemBase编号: 410950
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: N1(c2ncc(cc2)Cl)CC(CN(CC1)CCN(C)C)O
• Canonical SMILES: CN(CCN1CCN(CC(C1)O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C14H23ClN4O/c1-17(2)5-6-18-7-8-19(11-13(20)10-18)14-4-3-12(15)9-16-14/h3-4,9,13,20H,5-8,10-11H2,1-2H3
• InChIKey: HPYMKGYGPYQAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol
• 别名: 1-(5-chloropyridin-2-yl)-4-[2-(dimethylamino)ethyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• 极化性: 31.962456 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.499568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0720766
• LogD (pH = 7.4): -0.48636228
• Log P: 1.2975487
• 摩尔折射率: 83.4797 cm^3

Provided by Chembridge

• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.38