dimethyl[1-(2-methylphenyl)-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 497217
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(c2c(C)cccc2)N(C)C)ccn1
• Canonical SMILES: CN(C(c1ccccc1C)Cn1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C21H28N6/c1-16-7-4-5-8-18(16)20(25(2)3)15-26-12-10-23-21(26)19-13-17-14-22-9-6-11-27(17)24-19/h4-5,7-8,10,12-13,20,22H,6,9,11,14-15H2,1-3H3
• InChIKey: UKGMXAOFYOKNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(2-methylphenyl)-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[1-(2-methylphenyl)-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6713364
• LogD (pH = 7.4): -0.4713432
• Log P: 2.6000233
• 摩尔折射率: 130.9075 cm^3
• 极化性: 42.498985 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: 1.4
• LOG S: -2.04
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5