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

• ChemBase编号: 732049
• 分子式: C22H23N5O2S2
• 平均质量: 453.58032
• 单一同位素质量: 453.129317
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C22H23N5O2S2/c1-12-18-20(23-9-15-6-5-7-16(8-15)29-4)24-11-25-22(18)31-19(12)21(28)26-13(2)17-10-30-14(3)27-17/h5-8,10-11,13H,9H2,1-4H3,(H,26,28)(H,23,24,25)
• InChIKey: XBGOXJBEXFTDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8017159
• LogD (pH = 7.4): 3.8039749
• Log P: 3.8040037
• 摩尔折射率: 124.6319 cm^3
• 极化性: 46.593838 Å^3
• 极化表面积: 89.03 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: 3.76
• LOG S: -6.64
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6