5-ethyl-2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 539529
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12n(nc(c1)CNc1nc(ncc1CC)C)CCCN(C2)CC(C)C
• Canonical SMILES: CCc1cnc(nc1NCc1nn2c(c1)CN(CCC2)CC(C)C)C
• InChI: InChI=1S/C19H30N6/c1-5-16-10-20-15(4)22-19(16)21-11-17-9-18-13-24(12-14(2)3)7-6-8-25(18)23-17/h9-10,14H,5-8,11-13H2,1-4H3,(H,20,21,22)
• InChIKey: WPEFFMNCPDYICU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.344194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7796943
• LogD (pH = 7.4): 1.6816887
• Log P: 2.8164668
• 摩尔折射率: 115.5508 cm^3
• 极化性: 38.73239 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.97
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6