N-[2-(2-methoxyphenyl)ethyl]-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 476706
• 分子式: C22H22N4O2S2
• 平均质量: 438.56568
• 单一同位素质量: 438.11841796
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1
• InChI: InChI=1S/C22H22N4O2S2/c1-14-18-20(24-12-16-7-5-11-29-16)25-13-26-22(18)30-19(14)21(27)23-10-9-15-6-3-4-8-17(15)28-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: SUTFNQPFMSFPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-5-methyl-4-[(2-thienylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.572038
• LogD (pH = 7.4): 4.573435
• Log P: 4.5734525
• 摩尔折射率: 122.656 cm^3
• 极化性: 45.697155 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -6.86
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7