methyl 2-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]-N-methylformamido}acetate

• ChemBase编号: 389669
• 分子式: C20H26N4O5S
• 平均质量: 434.50924
• 单一同位素质量: 434.16239095
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N(CC(=O)OC)C)CCC1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C20H26N4O5S/c1-13-16-8-7-15(30(4,27)28)10-17(16)22-20(21-13)24-9-5-6-14(11-24)19(26)23(2)12-18(25)29-3/h7-8,10,14H,5-6,9,11-12H2,1-4H3
• InChIKey: KBAYIFUAOLBHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]-N-methylformamido}acetate
• IUPAC传统名: methyl 2-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]-N-methylformamido}acetate
• 别名: methyl N-methyl-N-({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.67673653
• LogD (pH = 7.4): 0.67687434
• Log P: 0.6768761
• 摩尔折射率: 112.4674 cm^3
• 极化性: 44.637905 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.94
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 4