N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-5-methyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 363535
• 分子式: C21H24N4O3S2
• 平均质量: 444.57026
• 单一同位素质量: 444.12898265
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccc1)ncn2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H24N4O3S2/c1-14-17-19(22-9-7-15-5-3-2-4-6-15)24-13-25-21(17)29-18(14)20(26)23-11-16-8-10-30(27,28)12-16/h2-6,13,16H,7-12H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: XROQGQNJEMXZCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9898396
• LogD (pH = 7.4): 1.9913819
• Log P: 1.9914017
• 摩尔折射率: 120.6385 cm^3
• 极化性: 45.691326 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.74
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7