N-({5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 731153
• 分子式: C14H20FN7O2S
• 平均质量: 369.4177032
• 单一同位素质量: 369.13832214
• SMILES: n1c(N2Cc3n(nc(c3)CNS(=O)(=O)C)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H20FN7O2S/c1-16-13-12(15)8-17-14(19-13)21-4-3-5-22-11(9-21)6-10(20-22)7-18-25(2,23)24/h6,8,18H,3-5,7,9H2,1-2H3,(H,16,17,19)
• InChIKey: XHZPTHWONJREQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.192511
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6155158
• LogD (pH = 7.4): -0.47439387
• Log P: -0.47160223
• 摩尔折射率: 105.1065 cm^3
• 极化性: 34.465477 Å^3
• 极化表面积: 105.04 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.64
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4