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

• ChemBase编号: 457916
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](N)CCSC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)N
• InChI: InChI=1S/C16H28N6O2S/c1-20(2)16(24)21-6-4-7-22-13(11-21)9-12(19-22)10-18-15(23)14(17)5-8-25-3/h9,14H,4-8,10-11,17H2,1-3H3,(H,18,23)/t14-/m0/s1
• InChIKey: VXFFOWGHOCTBDB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(2S)-2-amino-4-(methylsulfanyl)butanamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[(L-methionylamino)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: 13.655775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.855979
• LogD (pH = 7.4): -2.2374163
• Log P: -1.1862108
• 摩尔折射率: 111.3566 cm^3
• 极化性: 38.516457 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.42
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 6