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

• ChemBase编号: 657437
• 分子式: C23H23N5OS2
• 平均质量: 449.59162
• 单一同位素质量: 449.13440238
• SMILES: c12c(c(sc1ncnc2NC1c2c(CCC1)cccc2)C(=O)NCc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H23N5OS2/c1-13-19-21(28-18-9-5-7-15-6-3-4-8-17(15)18)25-12-26-23(19)31-20(13)22(29)24-10-16-11-30-14(2)27-16/h3-4,6,8,11-12,18H,5,7,9-10H2,1-2H3,(H,24,29)(H,25,26,28)
• InChIKey: SJXQIONJDOKXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(1,2,3,4-tetrahydro-1-naphthalenylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.379356
• LogD (pH = 7.4): 4.381674
• Log P: 4.381704
• 摩尔折射率: 125.8566 cm^3
• 极化性: 46.935535 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.5
• LOG S: -6.98
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5