4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}-N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 668813
• 分子式: C23H28N4O4S2
• 平均质量: 488.62282
• 单一同位素质量: 488.1551974
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)C
• InChI: InChI=1S/C23H28N4O4S2/c1-15-4-6-18(7-5-15)31-10-9-27(3)23(28)20-16(2)19-21(25-14-26-22(19)32-20)24-12-17-8-11-33(29,30)13-17/h4-7,14,17H,8-13H2,1-3H3,(H,24,25,26)
• InChIKey: NEXGYCAFXQAMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-N,5-dimethyl-N-[2-(4-methylphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.009417
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.357873
• LogD (pH = 7.4): 2.359395
• Log P: 2.3594143
• 摩尔折射率: 131.761 cm^3
• 极化性: 50.06471 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.14
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 8