2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 646650
• 分子式: C16H18FN7O
• 平均质量: 343.3588232
• 单一同位素质量: 343.15568645
• SMILES: n1c(N2CC(CN(c3c(C#N)cccn3)CC2)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCN(CC(C1)O)c1ncccc1C#N
• InChI: InChI=1S/C16H18FN7O/c1-19-14-13(17)8-21-16(22-14)24-6-5-23(9-12(25)10-24)15-11(7-18)3-2-4-20-15/h2-4,8,12,25H,5-6,9-10H2,1H3,(H,19,21,22)
• InChIKey: PBBWUSBHSXINSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.479899
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.2362792
• LogD (pH = 7.4): 1.3849934
• Log P: 1.387289
• 摩尔折射率: 94.2099 cm^3
• 极化性: 33.18962 Å^3
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.49
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3