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

• ChemBase编号: 362710
• 分子式: C21H22N4O4S
• 平均质量: 426.48878
• 单一同位素质量: 426.1361762
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C1COCC1
• InChI: InChI=1S/C21H22N4O4S/c1-12-17-19(22-8-13-3-4-15-16(7-13)29-11-28-15)23-10-24-20(17)30-18(12)21(26)25(2)14-5-6-27-9-14/h3-4,7,10,14H,5-6,8-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: FAXJBTVCFBJHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.506548
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.551828
• LogD (pH = 7.4): 2.5532262
• Log P: 2.553244
• 摩尔折射率: 114.209 cm^3
• 极化性: 42.930996 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.99
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5