2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrimidin-4-amine

• ChemBase编号: 426409
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(cnc1C)CCC)NCC1CNCCOC1
• Canonical SMILES: CCCc1cnc(nc1NCC1CNCCOC1)C
• InChI: InChI=1S/C14H24N4O/c1-3-4-13-9-16-11(2)18-14(13)17-8-12-7-15-5-6-19-10-12/h9,12,15H,3-8,10H2,1-2H3,(H,16,17,18)
• InChIKey: HRBPQSXWJAXJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrimidin-4-amine
• 别名: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.605848
• LogD (pH = 7.4): -0.7384757
• Log P: 1.3966163
• 摩尔折射率: 78.4535 cm^3
• 极化性: 29.425402 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.38
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5