3-hydroxy-4-[(2-hydroxyethyl)[(4-{[(2-methoxyphenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 473174
• 分子式: C24H30N4O5S
• 平均质量: 486.5838
• 单一同位素质量: 486.19369108
• SMILES: S1(=O)(=O)CC(C(C1)O)N(Cc1nc(c2c(n1)c(ccc2)C)NCc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C1CS(=O)(=O)CC1O)Cc1nc(NCc2ccccc2OC)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H30N4O5S/c1-16-6-5-8-18-23(16)26-22(13-28(10-11-29)19-14-34(31,32)15-20(19)30)27-24(18)25-12-17-7-3-4-9-21(17)33-2/h3-9,19-20,29-30H,10-15H2,1-2H3,(H,25,26,27)
• InChIKey: NLKCZGQMEALICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-[(2-hydroxyethyl)[(4-{[(2-methoxyphenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-hydroxy-4-[(2-hydroxyethyl)[(4-{[(2-methoxyphenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]amino]-1λ^6-thiolane-1,1-dione
• 别名: 4-[(2-hydroxyethyl)({4-[(2-methoxybenzyl)amino]-8-methyl-2-quinazolinyl}methyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.7067375
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 1.472197
• LogD (pH = 7.4): 1.4951051
• Log P: 1.4954053
• 摩尔折射率: 131.005 cm^3
• 极化性: 52.005554 Å^3
• 极化表面积: 124.88 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: 8
• 质子供体: 3
• Log P: 1.89
• LOG S: -2.53
• 极化表面积: 124.88 Å^2
• 可自由旋转的化学键: 8