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

• ChemBase编号: 654298
• 分子式: C22H26N4O4S2
• 平均质量: 474.59624
• 单一同位素质量: 474.13954733
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)C
• InChI: InChI=1S/C22H26N4O4S2/c1-14-18-20(23-10-16-7-8-32(28,29)12-16)24-13-25-21(18)31-19(14)22(27)26(2)11-15-5-4-6-17(9-15)30-3/h4-6,9,13,16H,7-8,10-12H2,1-3H3,(H,23,24,25)
• InChIKey: ZIVFJNRVOGASQF-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-[(3-methoxyphenyl)methyl]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-N-[(3-methoxyphenyl)methyl]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-N-(3-methoxybenzyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.0092
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7672062
• LogD (pH = 7.4): 1.7687258
• Log P: 1.7687452
• 摩尔折射率: 127.2434 cm^3
• 极化性: 48.301556 Å^3
• 极化表面积: 101.49 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: 1
• Log P: 1.38
• LOG S: -4.49
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6