N-(butan-2-yl)-4-{[(2,3-dimethoxyphenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 502967
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC)C
• InChI: InChI=1S/C21H26N4O3S/c1-6-12(2)25-20(26)18-13(3)16-19(23-11-24-21(16)29-18)22-10-14-8-7-9-15(27-4)17(14)28-5/h7-9,11-12H,6,10H2,1-5H3,(H,25,26)(H,22,23,24)
• InChIKey: DZXDCPAUUXTZEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.739452
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7842379
• LogD (pH = 7.4): 3.785653
• Log P: 3.785671
• 摩尔折射率: 116.5531 cm^3
• 极化性: 43.65428 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.13
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5