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

• ChemBase编号: 530919
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)N1CCCC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C15H18N4OS/c1-3-6-16-13-11-10(2)12(21-14(11)18-9-17-13)15(20)19-7-4-5-8-19/h3,9H,1,4-8H2,2H3,(H,16,17,18)
• InChIKey: USNQCOFGAQANGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.973097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.439923
• LogD (pH = 7.4): 2.4413404
• Log P: 2.4413586
• 摩尔折射率: 86.9231 cm^3
• 极化性: 31.73407 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: 2.37
• LOG S: -3.96
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4