5-ethyl-2,6-dimethyl-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: 315386
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12n(nc(c1)CNc1nc(nc(c1CC)C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CCc1c(NCc2cc3n(n2)CCCN(C3)CC(C)C)nc(nc1C)C
• InChI: InChI=1S/C20H32N6/c1-6-19-15(4)22-16(5)23-20(19)21-11-17-10-18-13-25(12-14(2)3)8-7-9-26(18)24-17/h10,14H,6-9,11-13H2,1-5H3,(H,21,22,23)
• InChIKey: AHVSHSSQAPLUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,6-dimethyl-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-2,6-dimethyl-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]-2,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.545568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1702665
• LogD (pH = 7.4): 1.8065925
• Log P: 3.0171947
• 摩尔折射率: 120.1423 cm^3
• 极化性: 40.496334 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: 3.13
• LOG S: -3.46
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6