N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-propylthiophene-3-carboxamide

• ChemBase编号: 553855
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)NCc2cc(N3CCOCC3)ncn2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O2S/c1-2-3-15-8-13(11-24-15)17(22)18-10-14-9-16(20-12-19-14)21-4-6-23-7-5-21/h8-9,11-12H,2-7,10H2,1H3,(H,18,22)
• InChIKey: CZVUYBHMSYUTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-propylthiophene-3-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-propylthiophene-3-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-propyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.923716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.704473
• LogD (pH = 7.4): 2.7291143
• Log P: 2.7294378
• 摩尔折射率: 95.8915 cm^3
• 极化性: 35.418922 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6