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

• ChemBase编号: 838767
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC)CC=C
• InChI: InChI=1S/C22H24N4O2S/c1-5-11-26(12-6-2)22(27)19-15(3)18-20(24-14-25-21(18)29-19)23-13-16-9-7-8-10-17(16)28-4/h5-10,14H,1-2,11-13H2,3-4H3,(H,23,24,25)
• InChIKey: TYIOVCPMHGFTAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.358673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.332204
• LogD (pH = 7.4): 4.333595
• Log P: 4.333613
• 摩尔折射率: 119.6206 cm^3
• 极化性: 44.318195 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.88
• LOG S: -5.18
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8