2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-6-methylquinazolin-4-amine

• ChemBase编号: 323609
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1c(c2c(nc1CN1CCN(c3c(ccc(c3)C)C)CC1)ccc(c2)C)N
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)Cc1nc(N)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C22H27N5/c1-15-5-7-19-18(12-15)22(23)25-21(24-19)14-26-8-10-27(11-9-26)20-13-16(2)4-6-17(20)3/h4-7,12-13H,8-11,14H2,1-3H3,(H2,23,24,25)
• InChIKey: ULMNQJQCJYDKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-6-methylquinazolin-4-amine
• IUPAC传统名: 2-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}-6-methylquinazolin-4-amine
• 别名: 2-{[4-(2,5-dimethylphenyl)-1-piperazinyl]methyl}-6-methyl-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.446624
• LogD (pH = 7.4): 4.9878235
• Log P: 5.001758
• 摩尔折射率: 113.54 cm^3
• 极化性: 43.27353 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.72
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3