5-acetyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 857267
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C17H23N7O2/c1-12(25)23-5-4-6-24-14(11-23)7-15(21-24)16(26)22(3)10-13-8-19-17(18-2)20-9-13/h7-9H,4-6,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: QJKPXJVGJLMNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9874577
• LogD (pH = 7.4): -0.9858184
• Log P: -0.98579746
• 摩尔折射率: 110.4657 cm^3
• 极化性: 36.038097 Å^3
• 极化表面积: 96.25 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: -2.55
• LOG S: -0.94
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4