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

• ChemBase编号: 539576
• 分子式: C17H30N6O3
• 平均质量: 366.4585
• 单一同位素质量: 366.23793885
• SMILES: c12n(nc(c1)CNC(=O)CN(CCOC)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COCCN(CC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C
• InChI: InChI=1S/C17H30N6O3/c1-20(2)17(25)22-6-5-7-23-15(12-22)10-14(19-23)11-18-16(24)13-21(3)8-9-26-4/h10H,5-9,11-13H2,1-4H3,(H,18,24)
• InChIKey: KRGIOSVRZZBALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(2-methoxyethyl)(methyl)amino]acetamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({2-[(2-methoxyethyl)(methyl)amino]acetamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[N-(2-methoxyethyl)-N-methylglycyl]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: 13.748288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3140643
• LogD (pH = 7.4): -1.840083
• Log P: -1.6377506
• 摩尔折射率: 110.8868 cm^3
• 极化性: 38.007374 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.84
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 7