4-{[(3-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 767929
• 分子式: C21H21N5O2S2
• 平均质量: 439.55374
• 单一同位素质量: 439.11366694
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C21H21N5O2S2/c1-13-17-19(23-10-14-5-4-6-15(9-14)28-3)24-12-25-20(17)30-18(13)21(27)26(2)11-16-22-7-8-29-16/h4-9,12H,10-11H2,1-3H3,(H,23,24,25)
• InChIKey: KMMCDQLCKLWPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(3-methoxyphenyl)methyl]amino}-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(3-methoxybenzyl)amino]-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.506666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3259363
• LogD (pH = 7.4): 3.3275251
• Log P: 3.3275454
• 摩尔折射率: 120.4432 cm^3
• 极化性: 44.841057 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 2.86
• LOG S: -5.14
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6