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

• ChemBase编号: 417141
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1cc(C)nc(n1)N)N(C)C
• InChI: InChI=1S/C16H24N8O/c1-11-7-14(20-15(17)19-11)18-9-12-8-13-10-23(16(25)22(2)3)5-4-6-24(13)21-12/h7-8H,4-6,9-10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: JRMVZYQQOYPPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-amino-6-methylpyrimidin-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-{[(2-amino-6-methylpyrimidin-4-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2-amino-6-methylpyrimidin-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: 17.013746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4320254
• LogD (pH = 7.4): -1.3347992
• Log P: -0.57746
• 摩尔折射率: 109.5192 cm^3
• 极化性: 35.36872 Å^3
• 极化表面积: 105.2 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: 2
• Log P: 0.55
• LOG S: -2.18
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 3