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

• ChemBase编号: 533030
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC
• InChI: InChI=1S/C19H20N4O2S/c1-4-9-20-18(24)16-12(2)15-17(22-11-23-19(15)26-16)21-10-13-7-5-6-8-14(13)25-3/h4-8,11H,1,9-10H2,2-3H3,(H,20,24)(H,21,22,23)
• InChIKey: YQPMZZBYBJGQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3772542
• LogD (pH = 7.4): 3.3786688
• Log P: 3.378687
• 摩尔折射率: 105.5612 cm^3
• 极化性: 39.040833 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.32
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6