1-[2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 858079
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(nc(c(c1NCc1nn2c(c1)CN(C(=O)C)CCC2)C)C)N(C)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-12-13(2)20-18(23(4)5)21-17(12)19-10-15-9-16-11-24(14(3)26)7-6-8-25(16)22-15/h9H,6-8,10-11H2,1-5H3,(H,19,20,21)
• InChIKey: XSTZMZHZMIVCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N~4~-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.658283
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92937636
• LogD (pH = 7.4): 0.39027742
• Log P: 0.75912464
• 摩尔折射率: 115.8185 cm^3
• 极化性: 37.81252 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4