[2,2-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]dimethylamine

• ChemBase编号: 684766
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(CN(C)C)(C)C)ccn1
• Canonical SMILES: CN(CC(Cn1ccnc1c1nn2c(c1)CNCCC2)(C)C)C
• InChI: InChI=1S/C17H28N6/c1-17(2,12-21(3)4)13-22-9-7-19-16(22)15-10-14-11-18-6-5-8-23(14)20-15/h7,9-10,18H,5-6,8,11-13H2,1-4H3
• InChIKey: YTFCPJVOBJNGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]dimethylamine
• IUPAC传统名: [2,2-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]dimethylamine
• 别名: N,N,2,2-tetramethyl-3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.173792
• LogD (pH = 7.4): -2.3857632
• Log P: 1.3339967
• 摩尔折射率: 115.2082 cm^3
• 极化性: 36.65218 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.68
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5