4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 739684
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1OC)ncn2
• InChI: InChI=1S/C20H22N4O2S/c1-4-10-22-19(25)17-13(2)16-18(23-12-24-20(16)27-17)21-11-9-14-7-5-6-8-15(14)26-3/h4-8,12H,1,9-11H2,2-3H3,(H,22,25)(H,21,23,24)
• InChIKey: MJTKSTAFPRLPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methyl-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-allyl-4-{[2-(2-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.63387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6657891
• LogD (pH = 7.4): 3.6673284
• Log P: 3.667348
• 摩尔折射率: 110.3162 cm^3
• 极化性: 40.807426 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: 4.06
• LOG S: -5.65
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7