1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol

• ChemBase编号: 517922
• 分子式: C13H22FN5O
• 平均质量: 283.3450832
• 单一同位素质量: 283.18083857
• SMILES: n1c(N2CC(CN(CC2)CCC)O)ncc(c1NC)F
• Canonical SMILES: CCCN1CCN(CC(C1)O)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C13H22FN5O/c1-3-4-18-5-6-19(9-10(20)8-18)13-16-7-11(14)12(15-2)17-13/h7,10,20H,3-6,8-9H2,1-2H3,(H,15,16,17)
• InChIKey: OAZZJLVXADDKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol
• IUPAC传统名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol
• 别名: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-propyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6133373
• LogD (pH = 7.4): 0.16846216
• Log P: 1.142618
• 摩尔折射率: 79.1058 cm^3
• 极化性: 28.526531 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.57
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4