ethyl 2-[2-({1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidin-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 324667
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCCc2nc(cs2)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C26H33N5O3S/c1-5-34-25(33)22-15-35-23(29-22)8-11-27-24(32)18-9-12-31(13-10-18)26-28-17(4)20-14-19(16(2)3)6-7-21(20)30-26/h6-7,14-16,18H,5,8-13H2,1-4H3,(H,27,32)
• InChIKey: GGFFVLHTPQLADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidin-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-(2-{[1-(6-isopropyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}ethyl)-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-({[1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}amino)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.867315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.26668
• LogD (pH = 7.4): 4.317014
• Log P: 4.317696
• 摩尔折射率: 137.3075 cm^3
• 极化性: 53.263058 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -8.2
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6