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

• ChemBase编号: 733546
• 分子式: C21H21N5O2S2
• 平均质量: 439.55374
• 单一同位素质量: 439.11366694
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C21H21N5O2S2/c1-13-17-19(22-8-14-6-4-5-7-16(14)28-3)23-11-24-20(17)30-18(13)21(27)26(2)9-15-10-29-12-25-15/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,24)
• InChIKey: BNJQMKOPXBOEJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.334294
• LogD (pH = 7.4): 3.3358312
• Log P: 3.335851
• 摩尔折射率: 120.594 cm^3
• 极化性: 44.83866 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
• Acid pKa: 17.359072

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.22
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6