methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 327828
• 分子式: C22H30N4O5S2
• 平均质量: 494.6274
• 单一同位素质量: 494.16576208
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC(C(=O)OC)CCSC)CC1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H30N4O5S2/c1-14-17-6-5-16(33(4,29)30)13-19(17)25-22(23-14)26-10-7-15(8-11-26)20(27)24-18(9-12-32-3)21(28)31-2/h5-6,13,15,18H,7-12H2,1-4H3,(H,24,27)
• InChIKey: ILJZHUJNHLQRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinyl}carbonyl)methioninate

理论计算性质

JChem

• Acid pKa: 12.13798
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5173432
• LogD (pH = 7.4): 1.5174764
• Log P: 1.5174853
• 摩尔折射率: 129.3073 cm^3
• 极化性: 51.37283 Å^3
• 极化表面积: 118.56 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: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -5.51
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 6