N-ethyl-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 635010
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N1CCCC1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C14H18N4OS/c1-3-15-12-10-9(2)11(20-13(10)17-8-16-12)14(19)18-6-4-5-7-18/h8H,3-7H2,1-2H3,(H,15,16,17)
• InChIKey: CWLFYWSJGWWKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-ethyl-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.69

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.504948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0653582
• LogD (pH = 7.4): 2.066897
• Log P: 2.0669167
• 摩尔折射率: 82.509 cm^3
• 极化性: 30.142904 Å^3
• 极化表面积: 58.12 Å^2