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

• ChemBase编号: 767034
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCC=C
• Canonical SMILES: Cc1c(sc2c1c(NCc1cccc(c1OC)OC)ncn2)C(=O)NCC=C
• InChI: InChI=1S/C20H22N4O3S/c1-5-9-21-19(25)17-12(2)15-18(23-11-24-20(15)28-17)22-10-13-7-6-8-14(26-3)16(13)27-4/h5-8,11H,1,9-10H2,2-4H3,(H,21,25)(H,22,23,24)
• InChIKey: RDVRCATWCHZQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.75
• 极化表面积: 85.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.632161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.219583
• LogD (pH = 7.4): 3.2209976
• Log P: 3.2210155
• 摩尔折射率: 112.0244 cm^3
• 极化性: 41.57253 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8