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

• ChemBase编号: 439490
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)c1ccccc1C)C
• InChI: InChI=1S/C22H28N6/c1-17-7-4-5-8-21(17)22-23-12-18(13-24-22)14-27-9-6-10-28-20(16-27)11-19(25-28)15-26(2)3/h4-5,7-8,11-13H,6,9-10,14-16H2,1-3H3
• InChIKey: CWUMUWWPEQUGPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.76808214
• LogD (pH = 7.4): 2.2691221
• Log P: 2.7646666
• 摩尔折射率: 136.0277 cm^3
• 极化性: 43.975098 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.52
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5