1-{3-[ethyl(methyl)amino]propyl}-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 725609
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: N1(c2cc(ncn2)O)CC(CN(CC1)CCCN(CC)C)O
• Canonical SMILES: CCN(CCCN1CCN(CC(C1)O)c1ncnc(c1)O)C
• InChI: InChI=1S/C15H27N5O2/c1-3-18(2)5-4-6-19-7-8-20(11-13(21)10-19)14-9-15(22)17-12-16-14/h9,12-13,21H,3-8,10-11H2,1-2H3,(H,16,17,22)
• InChIKey: FLYSXVKPNFMYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(methyl)amino]propyl}-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{3-[ethyl(methyl)amino]propyl}-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-{3-[ethyl(methyl)amino]propyl}-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.158024
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8969753
• LogD (pH = 7.4): -1.8967478
• Log P: 0.6953259
• 摩尔折射率: 89.4045 cm^3
• 极化性: 33.491375 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: 0.15
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6