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

• ChemBase编号: 643850
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CNc1ncc(C(=O)C)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ccc(cn1)C(=O)C)N(C)C
• InChI: InChI=1S/C18H24N6O2/c1-13(25)14-5-6-17(19-10-14)20-11-15-9-16-12-23(18(26)22(2)3)7-4-8-24(16)21-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: QBHCWZIGINETKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-acetylpyridin-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-acetylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(5-acetylpyridin-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: 16.072887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47459236
• LogD (pH = 7.4): -0.29803947
• Log P: -0.29520476
• 摩尔折射率: 111.8629 cm^3
• 极化性: 37.079628 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.38
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4