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

• ChemBase编号: 678660
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(n2c(nc(c1)C(C)C)cc(n2)C)N1[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)C(C)C)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C22H27N5/c1-15(2)20-11-22(27-21(23-20)9-16(3)24-27)26-14-18-10-19(26)13-25(18)12-17-7-5-4-6-8-17/h4-9,11,15,18-19H,10,12-14H2,1-3H3/t18-,19-/m0/s1
• InChIKey: DQUNXIFATCZXGB-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-benzyl-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-benzyl-5-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2,5-diazabicyclo[2.2.1]heptane
• 别名: 7-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-5-isopropyl-2-methylpyrazolo[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): 1.3539004
• LogD (pH = 7.4): 3.1271877
• Log P: 3.9361315
• 摩尔折射率: 118.7394 cm^3
• 极化性: 41.449135 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.86
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4