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

• ChemBase编号: 337200
• 分子式: C21H30N4O6S
• 平均质量: 466.5511
• 单一同位素质量: 466.1886057
• SMILES: S1(=O)(=O)CC(C(C1)O)N(Cc1nc(c2c(n1)cc(c(c2)OC)OC)N1CCCC1)CCO
• Canonical SMILES: OCCN(C1CS(=O)(=O)CC1O)Cc1nc2cc(OC)c(cc2c(n1)N1CCCC1)OC
• InChI: InChI=1S/C21H30N4O6S/c1-30-18-9-14-15(10-19(18)31-2)22-20(23-21(14)24-5-3-4-6-24)11-25(7-8-26)16-12-32(28,29)13-17(16)27/h9-10,16-17,26-27H,3-8,11-13H2,1-2H3
• InChIKey: FTTCKZSQRPIKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[6,7-dimethoxy-4-(pyrrolidin-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-(pyrrolidin-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-pyrrolidinyl)-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): 0.045575645
• LogD (pH = 7.4): 0.093886435
• Log P: 0.094538316
• 摩尔折射率: 119.5902 cm^3
• 极化性: 48.005215 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: 1.18
• LOG S: -1.26
• 极化表面积: 125.32 Å^2
• 可自由旋转的化学键: 6