6,6-dimethyl-5-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}thiomorpholine-3-carboxamide

• ChemBase编号: 734108
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1cc(N2CCCC2)ncn1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C17H25N5O2S/c1-17(2)16(24)21-13(10-25-17)15(23)18-6-5-12-9-14(20-11-19-12)22-7-3-4-8-22/h9,11,13H,3-8,10H2,1-2H3,(H,18,23)(H,21,24)
• InChIKey: APPXZVUBPLFPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}thiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-5-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}thiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}-3-thiomorpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.536395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6467524
• LogD (pH = 7.4): 0.7105372
• Log P: 0.7117014
• 摩尔折射率: 99.5702 cm^3
• 极化性: 37.67565 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.21
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5