3-({[6,7-dimethoxy-4-(piperidin-1-yl)quinazolin-2-yl]methyl}(2-hydroxyethyl)amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 726343
• 分子式: C22H32N4O6S
• 平均质量: 480.57768
• 单一同位素质量: 480.20425576
• SMILES: S1(=O)(=O)CC(C(C1)O)N(Cc1nc(c2c(n1)cc(c(c2)OC)OC)N1CCCCC1)CCO
• Canonical SMILES: OCCN(C1CS(=O)(=O)CC1O)Cc1nc2cc(OC)c(cc2c(n1)N1CCCCC1)OC
• InChI: InChI=1S/C22H32N4O6S/c1-31-19-10-15-16(11-20(19)32-2)23-21(24-22(15)25-6-4-3-5-7-25)12-26(8-9-27)17-13-33(29,30)14-18(17)28/h10-11,17-18,27-28H,3-9,12-14H2,1-2H3
• InChIKey: MBSNCQVJMRYXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[6,7-dimethoxy-4-(piperidin-1-yl)quinazolin-2-yl]methyl}(2-hydroxyethyl)amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[6,7-dimethoxy-4-(piperidin-1-yl)quinazolin-2-yl]methyl}(2-hydroxyethyl)amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: 4-[{[6,7-dimethoxy-4-(1-piperidinyl)-2-quinazolinyl]methyl}(2-hydroxyethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.706741
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 0.46582472
• LogD (pH = 7.4): 0.51412576
• Log P: 0.5147775
• 摩尔折射率: 124.1912 cm^3
• 极化性: 49.839523 Å^3
• 极化表面积: 125.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.46
• 极化表面积: 125.32 Å^2
• 可自由旋转的化学键: 6