(1S,4S)-2-methyl-5-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 550182
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n2c(nc(c1)C(C)C)cc(n2)C)N1[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H23N5/c1-10(2)14-7-16(21-15(17-14)5-11(3)18-21)20-9-12-6-13(20)8-19(12)4/h5,7,10,12-13H,6,8-9H2,1-4H3/t12-,13-/m0/s1
• InChIKey: IWLYHHWQWFILOF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-methyl-5-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-5-methyl-2,5-diazabicyclo[2.2.1]heptane
• 别名: 5-isopropyl-2-methyl-7-[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09956958
• LogD (pH = 7.4): 1.6391174
• Log P: 2.2116585
• 摩尔折射率: 94.1268 cm^3
• 极化性: 31.845263 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.02
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2