4-[(3-methoxypropyl)amino]-5-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 678868
• 分子式: C20H21F3N4O2S
• 平均质量: 438.4665496
• 单一同位素质量: 438.13373159
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O2S/c1-12-15-17(24-7-4-8-29-2)26-11-27-19(15)30-16(12)18(28)25-10-13-5-3-6-14(9-13)20(21,22)23/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,25,28)(H,24,26,27)
• InChIKey: MCWDQBCPTHASPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxypropyl)amino]-5-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(3-methoxypropyl)amino]-5-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(3-methoxypropyl)amino]-5-methyl-N-[3-(trifluoromethyl)benzyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.582217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6943746
• LogD (pH = 7.4): 3.6959212
• Log P: 3.695941
• 摩尔折射率: 111.8179 cm^3
• 极化性: 40.429535 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 4.34
• LOG S: -6.64
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7