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

• ChemBase编号: 726574
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c12n(nc(c1)CNc1ncc(cn1)OC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1cnc(nc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N7O2/c1-21(2)16(24)22-5-4-6-23-13(11-22)7-12(20-23)8-17-15-18-9-14(25-3)10-19-15/h7,9-10H,4-6,8,11H2,1-3H3,(H,17,18,19)
• InChIKey: QYNOLWJUEVCVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-methoxypyrimidin-2-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-{[(5-methoxypyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(5-methoxypyrimidin-2-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: 14.587909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63266
• LogD (pH = 7.4): -0.6320409
• Log P: -0.632033
• 摩尔折射率: 106.377 cm^3
• 极化性: 35.00461 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: -0.19
• LOG S: -2.87
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4