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

• ChemBase编号: 565665
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12n(nc(c1)CNc1ncnc(c1)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc(c1)C
• InChI: InChI=1S/C15H20N6O/c1-11-6-15(18-10-17-11)16-8-13-7-14-9-20(12(2)22)4-3-5-21(14)19-13/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: RDCXCRFFHLVCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(6-methylpyrimidin-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-{[(6-methylpyrimidin-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]-6-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.792065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1677665
• LogD (pH = 7.4): -0.5590985
• Log P: -0.5411266
• 摩尔折射率: 96.4027 cm^3
• 极化性: 31.229076 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.67
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3