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

• ChemBase编号: 558325
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCN1CCOCC1)ncn2)N1CCOCC1
• InChI: InChI=1S/C18H25N5O3S/c1-13-14-16(19-2-3-22-4-8-25-9-5-22)20-12-21-17(14)27-15(13)18(24)23-6-10-26-11-7-23/h12H,2-11H2,1H3,(H,19,20,21)
• InChIKey: XWVIFHLWTLIXCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40101
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.13725773
• LogD (pH = 7.4): 0.83660257
• Log P: 0.8859548
• 摩尔折射率: 106.3875 cm^3
• 极化性: 39.734028 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.79
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5