N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 851395
• 分子式: C22H21N5OS2
• 平均质量: 435.56504
• 单一同位素质量: 435.11875232
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H21N5OS2/c1-3-9-23-20-18-14(2)19(30-22(18)26-13-25-20)21(28)24-11-16-12-29-17(27-16)10-15-7-5-4-6-8-15/h3-8,12-13H,1,9-11H2,2H3,(H,24,28)(H,23,25,26)
• InChIKey: XJYYFNQNWXXAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-methyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(allylamino)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2321734
• LogD (pH = 7.4): 4.234004
• Log P: 4.2340274
• 摩尔折射率: 122.9468 cm^3
• 极化性: 45.655617 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.43
• LOG S: -6.47
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8