1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 783432
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(c2nc(ncc2)C)CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccnc(n1)C)C1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c1-12-16-5-2-15(17-12)19-7-6-18(10-14(20)11-19)13-3-8-21-9-4-13/h2,5,13-14,20H,3-4,6-11H2,1H3
• InChIKey: FMLLKAYRXSOAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(2-methylpyrimidin-4-yl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.48

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.499093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1635897
• LogD (pH = 7.4): -0.93646204
• Log P: 0.4938391
• 摩尔折射率: 82.5769 cm^3
• 极化性: 31.249353 Å^3
• 极化表面积: 61.72 Å^2