2-(propan-2-yl)-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyrimidine

• ChemBase编号: 764383
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)C(C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1cnc(nc1)C(C)C)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-15(2)19-21-11-16(12-22-19)13-24-6-5-9-26-17(14-24)10-18(23-26)20(27)25-7-3-4-8-25/h10-12,15H,3-9,13-14H2,1-2H3
• InChIKey: HCNQDJPKFKKFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-isopropyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyrimidine
• 别名: 5-[(2-isopropylpyrimidin-5-yl)methyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.43
• 极化表面积: 67.15 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91062593
• LogD (pH = 7.4): 1.5102711
• Log P: 1.527093
• 摩尔折射率: 117.4215 cm^3
• 极化性: 39.794064 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4