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

• ChemBase编号: 717195
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)N1CCCC1
• InChI: InChI=1S/C18H20N4OS2/c1-11-14-16(21-12(2)13-6-5-9-24-13)19-10-20-17(14)25-15(11)18(23)22-7-3-4-8-22/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,19,20,21)
• InChIKey: XBVRKNXBQRBIBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.389256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7627144
• LogD (pH = 7.4): 3.7640214
• Log P: 3.764038
• 摩尔折射率: 103.6817 cm^3
• 极化性: 38.39192 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4