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

• ChemBase编号: 604704
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: N1C(=O)C(SCC1C(=O)NCc1cc(N2CCOCC2)ncn1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O3S/c1-16(2)15(23)20-12(9-25-16)14(22)17-8-11-7-13(19-10-18-11)21-3-5-24-6-4-21/h7,10,12H,3-6,8-9H2,1-2H3,(H,17,22)(H,20,23)
• InChIKey: CDOZRWPKKLXTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-oxo-3-thiomorpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.595279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17459352
• LogD (pH = 7.4): -0.1501786
• Log P: -0.14960924
• 摩尔折射率: 96.4043 cm^3
• 极化性: 36.5683 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -2.04
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4