4-{[2-(dimethylamino)ethyl]amino}-N-(2,2-dimethyloxan-4-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 558788
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H29N5O2S/c1-12-14-16(20-7-8-24(4)5)21-11-22-18(14)27-15(12)17(25)23-13-6-9-26-19(2,3)10-13/h11,13H,6-10H2,1-5H3,(H,23,25)(H,20,21,22)
• InChIKey: YLPRQGUQCINMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]amino}-N-(2,2-dimethyloxan-4-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]amino}-N-(2,2-dimethyloxan-4-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(dimethylamino)ethyl]amino}-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.734507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2765657
• LogD (pH = 7.4): 0.42668918
• Log P: 1.7576175
• 摩尔折射率: 110.8743 cm^3
• 极化性: 41.567654 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.83
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5