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

• ChemBase编号: 626907
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](NC)CCCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCC[C@@H](C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)NC
• InChI: InChI=1S/C18H32N6O2/c1-5-6-8-16(19-2)17(25)20-12-14-11-15-13-23(18(26)22(3)4)9-7-10-24(15)21-14/h11,16,19H,5-10,12-13H2,1-4H3,(H,20,25)/t16-/m0/s1
• InChIKey: CXERZMSATHLOJJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(2S)-2-(methylamino)hexanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[(2S)-2-(methylamino)hexanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(N-methyl-L-norleucyl)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: 13.775513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0671048
• LogD (pH = 7.4): -1.6576325
• Log P: 0.006600943
• 摩尔折射率: 112.7685 cm^3
• 极化性: 39.12303 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.1
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7