5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 474687
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H22N4S/c1-10-11(2)20-15-13(10)14(17-9-18-15)16-7-6-12-5-4-8-19(12)3/h9,12H,4-8H2,1-3H3,(H,16,17,18)
• InChIKey: XWOUPZVAWZATSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.558842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32604712
• LogD (pH = 7.4): 0.97750586
• Log P: 3.063909
• 摩尔折射率: 86.7155 cm^3
• 极化性: 32.395107 Å^3
• 极化表面积: 41.05 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: 3.8
• LOG S: -3.55
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4