1-(2-{[(5-ethyl-2,6-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: 653142
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CNc1nc(nc(c1CC)C)C)CCCN(C2)C(=O)C
• Canonical SMILES: CCc1c(NCc2cc3n(n2)CCCN(C3)C(=O)C)nc(nc1C)C
• InChI: InChI=1S/C18H26N6O/c1-5-17-12(2)20-13(3)21-18(17)19-10-15-9-16-11-23(14(4)25)7-6-8-24(16)22-15/h9H,5-8,10-11H2,1-4H3,(H,19,20,21)
• InChIKey: KASVNLXSASKOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(5-ethyl-2,6-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-{[(5-ethyl-2,6-dimethylpyrimidin-4-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-ethyl-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): -0.19702835
• LogD (pH = 7.4): 1.0075634
• Log P: 1.1063778
• 摩尔折射率: 110.6693 cm^3
• 极化性: 36.587746 Å^3
• 极化表面积: 75.94 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: 1.25
• LOG S: -2.77
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4