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

• ChemBase编号: 746573
• 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(C)(C)C
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H26N4O3S/c1-12-15-18(22-10-13-8-7-9-14(27-5)16(13)28-6)23-11-24-20(15)29-17(12)19(26)25-21(2,3)4/h7-9,11H,10H2,1-6H3,(H,25,26)(H,22,23,24)
• InChIKey: JHEAJAHPBFYLGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.858906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5422943
• LogD (pH = 7.4): 3.5437074
• Log P: 3.5437253
• 摩尔折射率: 116.6673 cm^3
• 极化性: 43.654285 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.23
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 5