2-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 835149
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c12n(nc(c1)CNc1ncnc(c1)OC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ncnc(c1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N7O2/c1-21(2)16(24)22-5-4-6-23-13(10-22)7-12(20-23)9-17-14-8-15(25-3)19-11-18-14/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: YYBKUVSFDSMATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(6-methoxypyrimidin-4-yl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

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): -0.20623621
• LogD (pH = 7.4): -0.12307666
• Log P: -0.12190393
• 摩尔折射率: 107.058 cm^3
• 极化性: 35.000122 Å^3
• 极化表面积: 88.41 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: 0.6
• LOG S: -2.23
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4