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

• ChemBase编号: 643142
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)CCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCc1nc(NCc2nn3c(c2)CN(CCC3)C(=O)N(C)C)cc(n1)C
• InChI: InChI=1S/C19H29N7O/c1-5-7-17-21-14(2)10-18(22-17)20-12-15-11-16-13-25(19(27)24(3)4)8-6-9-26(16)23-15/h10-11H,5-9,12-13H2,1-4H3,(H,20,21,22)
• InChIKey: MJKLQYKBXOULAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.07796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0966985
• LogD (pH = 7.4): 1.344626
• Log P: 1.4562228
• 摩尔折射率: 118.7251 cm^3
• 极化性: 39.646084 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5