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

• ChemBase编号: 444039
• 分子式: C21H24N4O4S2
• 平均质量: 460.56966
• 单一同位素质量: 460.12389727
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2
• InChI: InChI=1S/C21H24N4O4S2/c1-13-17-19(22-10-15-7-8-31(27,28)11-15)24-12-25-21(17)30-18(13)20(26)23-9-14-3-5-16(29-2)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: AOBSJPJYZKSROC-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-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-N-(4-methoxybenzyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.620999
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5435102
• LogD (pH = 7.4): 1.5450494
• Log P: 1.5450691
• 摩尔折射率: 122.3467 cm^3
• 极化性: 46.468346 Å^3
• 极化表面积: 110.28 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -5.22
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 6