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

• ChemBase编号: 632448
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12n(nc(c1)CNc1ncnc(c1)OC)CCCN(C2)C(=O)C
• Canonical SMILES: COc1ncnc(c1)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C15H20N6O2/c1-11(22)20-4-3-5-21-13(9-20)6-12(19-21)8-16-14-7-15(23-2)18-10-17-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: XWUPBPAPQKXETJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.915668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32004282
• LogD (pH = 7.4): -0.23688325
• Log P: -0.23571053
• 摩尔折射率: 98.5879 cm^3
• 极化性: 32.014442 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.93
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4