1-(4,6-dimethylquinazolin-2-yl)-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 339816
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(CC1)NCCc1sccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C21H26N4S/c1-15-5-6-20-19(14-15)16(2)23-21(24-20)25-11-8-17(9-12-25)22-10-7-18-4-3-13-26-18/h3-6,13-14,17,22H,7-12H2,1-2H3
• InChIKey: HPMMDMDLNXGERI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1513938
• LogD (pH = 7.4): 1.870232
• Log P: 4.426458
• 摩尔折射率: 109.3321 cm^3
• 极化性: 42.587013 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.01
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5