1-(4,6-dimethylquinazolin-2-yl)-N-[(2-methylphenyl)methyl]piperidin-4-amine

• ChemBase编号: 369172
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(NCc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCc1ccccc1C
• InChI: InChI=1S/C23H28N4/c1-16-8-9-22-21(14-16)18(3)25-23(26-22)27-12-10-20(11-13-27)24-15-19-7-5-4-6-17(19)2/h4-9,14,20,24H,10-13,15H2,1-3H3
• InChIKey: UMYAIPUPROUCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-[(2-methylphenyl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-[(2-methylphenyl)methyl]piperidin-4-amine
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-(2-methylbenzyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4782919
• LogD (pH = 7.4): 2.38614
• Log P: 4.7383366
• 摩尔折射率: 112.618 cm^3
• 极化性: 44.003334 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.02
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4