4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-benzyl-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 769647
• 分子式: C25H24N4O4S
• 平均质量: 476.54746
• 单一同位素质量: 476.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C25H24N4O4S/c1-16-21-23(26-12-18-7-8-19-20(11-18)33-15-32-19)27-14-28-24(21)34-22(16)25(31)29(9-10-30)13-17-5-3-2-4-6-17/h2-8,11,14,30H,9-10,12-13,15H2,1H3,(H,26,27,28)
• InChIKey: GYRHCMJFZCZPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-benzyl-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-benzyl-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-benzyl-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.56788
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.6849759
• LogD (pH = 7.4): 3.686371
• Log P: 3.686389
• 摩尔折射率: 131.5038 cm^3
• 极化性: 49.456856 Å^3
• 极化表面积: 96.81 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: 6
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.85
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8