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

• ChemBase编号: 716325
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)CC(=C)C
• InChI: InChI=1S/C22H24N4O3S/c1-5-26(10-13(2)3)22(27)19-14(4)18-20(24-11-25-21(18)30-19)23-9-15-6-7-16-17(8-15)29-12-28-16/h6-8,11H,2,5,9-10,12H2,1,3-4H3,(H,23,24,25)
• InChIKey: IYZPGPQSHYOHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-ethyl-5-methyl-N-(2-methylprop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-ethyl-5-methyl-N-(2-methyl-2-propen-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.506386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9820223
• LogD (pH = 7.4): 3.983419
• Log P: 3.9834368
• 摩尔折射率: 118.7922 cm^3
• 极化性: 44.521492 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.63
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6