4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(2-hydroxyethyl)-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 639229
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C21H24N4O4S/c1-12(2)25(6-7-26)21(27)18-13(3)17-19(23-10-24-20(17)30-18)22-9-14-4-5-15-16(8-14)29-11-28-15/h4-5,8,10,12,26H,6-7,9,11H2,1-3H3,(H,22,23,24)
• InChIKey: ZOTYNFPOWQJAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568009
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7338848
• LogD (pH = 7.4): 2.735281
• Log P: 2.7352986
• 摩尔折射率: 116.0586 cm^3
• 极化性: 43.577763 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.99
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6