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

• ChemBase编号: 603624
• 分子式: C18H24FN7O
• 平均质量: 373.4278632
• 单一同位素质量: 373.20263664
• SMILES: n1c(N2Cc3n(nc(c3)CNC(=O)C3CCC3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C18H24FN7O/c1-20-16-15(19)10-22-18(23-16)25-6-3-7-26-14(11-25)8-13(24-26)9-21-17(27)12-4-2-5-12/h8,10,12H,2-7,9,11H2,1H3,(H,21,27)(H,20,22,23)
• InChIKey: LZDDPZSYZSMLQP-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)cyclobutanecarboxamide
• 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)cyclobutanecarboxamide
• 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)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.502154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1138171
• LogD (pH = 7.4): 1.2555518
• Log P: 1.2577238
• 摩尔折射率: 113.5057 cm^3
• 极化性: 36.894474 Å^3
• 极化表面积: 87.97 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: 1.72
• LOG S: -3.39
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5