N-[2-(dimethylamino)ethyl]-5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 640768
• 分子式: C19H25N5OS2
• 平均质量: 403.5647
• 单一同位素质量: 403.15005245
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCCN(C)C)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H25N5OS2/c1-5-13(14-7-6-10-26-14)23-17-15-12(2)16(27-19(15)22-11-21-17)18(25)20-8-9-24(3)4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,20,25)(H,21,22,23)
• InChIKey: ZBGWESZCPXMKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.601347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78663194
• LogD (pH = 7.4): 2.5365303
• Log P: 3.6757317
• 摩尔折射率: 113.7871 cm^3
• 极化性: 42.478558 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.1
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6