N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide

• ChemBase编号: 852534
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CSCCN1CCCC1
• Canonical SMILES: O=C(NCc1ncnc(c1)N1CCOCC1)CSCCN1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c23-17(13-25-10-7-21-3-1-2-4-21)18-12-15-11-16(20-14-19-15)22-5-8-24-9-6-22/h11,14H,1-10,12-13H2,(H,18,23)
• InChIKey: QFOFKUSRVFNZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}acetamide

理论计算性质

JChem

• Acid pKa: 13.78027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8176763
• LogD (pH = 7.4): -1.1442008
• Log P: 0.33815452
• 摩尔折射率: 102.1774 cm^3
• 极化性: 38.66609 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.09
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8