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

• ChemBase编号: 587045
• 分子式: C19H19N5OS3
• 平均质量: 429.58206
• 单一同位素质量: 429.07517325
• SMILES: c12c(c(sc1ncnc2NC(c1nccs1)C)C(=O)NCCc1sccc1)C
• Canonical SMILES: CC(c1nccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCCc1cccs1
• InChI: InChI=1S/C19H19N5OS3/c1-11-14-16(24-12(2)18-21-7-9-27-18)22-10-23-19(14)28-15(11)17(25)20-6-5-13-4-3-8-26-13/h3-4,7-10,12H,5-6H2,1-2H3,(H,20,25)(H,22,23,24)
• InChIKey: PHNNWDFSSASZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.567694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0303783
• LogD (pH = 7.4): 4.031829
• Log P: 4.0318475
• 摩尔折射率: 115.3325 cm^3
• 极化性: 42.844563 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -6.51
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7