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

• ChemBase编号: 580867
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)N1CCCC1
• InChI: InChI=1S/C18H25N5O2S/c1-13-14-16(19-4-7-22-8-10-25-11-9-22)20-12-21-17(14)26-15(13)18(24)23-5-2-3-6-23/h12H,2-11H2,1H3,(H,19,20,21)
• InChIKey: VZMRUXLFMPDTHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48695722
• LogD (pH = 7.4): 1.4608908
• Log P: 1.5102527
• 摩尔折射率: 104.854 cm^3
• 极化性: 39.011177 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.58
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5