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

• ChemBase编号: 336079
• 分子式: C21H30N4O3S2
• 平均质量: 450.6179
• 单一同位素质量: 450.17593284
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)NC1CCCCCCC1
• InChI: InChI=1S/C21H30N4O3S2/c1-14-17-19(22-11-15-9-10-30(27,28)12-15)23-13-24-21(17)29-18(14)20(26)25-16-7-5-3-2-4-6-8-16/h13,15-16H,2-12H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: ZCDWKMGOYOBBBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6651154
• LogD (pH = 7.4): 2.6666555
• Log P: 2.666675
• 摩尔折射率: 121.4871 cm^3
• 极化性: 46.50646 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -5.72
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5