2-(methylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 623830
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H18N6O2S/c1-24-15-17-7-11(8-18-15)14(22)16-9-12-6-13(20-10-19-12)21-2-4-23-5-3-21/h6-8,10H,2-5,9H2,1H3,(H,16,22)
• InChIKey: DPFJQBMUCGAECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(methylthio)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.857412
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7725227
• LogD (pH = 7.4): 0.7971656
• Log P: 0.79749054
• 摩尔折射率: 93.9736 cm^3
• 极化性: 34.46944 Å^3
• 极化表面积: 93.13 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: -0.33
• LOG S: -2.75
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 5