N-[2-(1,3-thiazol-4-yl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 683349
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(CC1)NCCc1ncsc1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)NCCc1cscn1
• InChI: InChI=1S/C21H27N5S/c1-14-10-19-16(3)24-21(25-20(19)11-15(14)2)26-8-5-17(6-9-26)22-7-4-18-12-27-13-23-18/h10-13,17,22H,4-9H2,1-3H3
• InChIKey: DLFPKWCWCVRQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-thiazol-4-yl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(1,3-thiazol-4-yl)ethyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• 别名: N-[2-(1,3-thiazol-4-yl)ethyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31583717
• LogD (pH = 7.4): 1.4678483
• Log P: 3.715614
• 摩尔折射率: 112.0036 cm^3
• 极化性: 43.452938 Å^3
• 极化表面积: 53.94 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: 3.22
• LOG S: -5.79
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5