5-methyl-N-(3-phenylpropyl)-6-(thiomorpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 544538
• 分子式: C21H24N4OS2
• 平均质量: 412.57146
• 单一同位素质量: 412.13915341
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)N1CCSCC1
• InChI: InChI=1S/C21H24N4OS2/c1-15-17-19(22-9-5-8-16-6-3-2-4-7-16)23-14-24-20(17)28-18(15)21(26)25-10-12-27-13-11-25/h2-4,6-7,14H,5,8-13H2,1H3,(H,22,23,24)
• InChIKey: LRCKHXSLWPGTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(3-phenylpropyl)-6-(thiomorpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-N-(3-phenylpropyl)-6-(thiomorpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-N-(3-phenylpropyl)-6-(4-thiomorpholinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.275936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1216245
• LogD (pH = 7.4): 4.123153
• Log P: 4.1231728
• 摩尔折射率: 119.5481 cm^3
• 极化性: 44.54466 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.22
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6