7-methanesulfonyl-4-methyl-2-[4-(morpholin-4-yl)piperidin-1-yl]quinazoline

• ChemBase编号: 366712
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3S/c1-14-17-4-3-16(27(2,24)25)13-18(17)21-19(20-14)23-7-5-15(6-8-23)22-9-11-26-12-10-22/h3-4,13,15H,5-12H2,1-2H3
• InChIKey: MOVLZAXRKIYUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-4-methyl-2-[4-(morpholin-4-yl)piperidin-1-yl]quinazoline
• IUPAC传统名: 7-methanesulfonyl-4-methyl-2-[4-(morpholin-4-yl)piperidin-1-yl]quinazoline
• 别名: 4-methyl-7-(methylsulfonyl)-2-[4-(4-morpholinyl)-1-piperidinyl]quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.819415
• LogD (pH = 7.4): 0.7321041
• Log P: 0.9918768
• 摩尔折射率: 106.2958 cm^3
• 极化性: 42.270275 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.94
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2