N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 832100
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H23N5O3/c1-18-17-19-8-13(9-20-17)10-21(2)16(23)14-7-15(25-12-14)11-22-3-5-24-6-4-22/h7-9,12H,3-6,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: PCYRBWHQOFIHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32471994
• LogD (pH = 7.4): 7.082341E-4
• Log P: 0.0069081075
• 摩尔折射率: 96.3546 cm^3
• 极化性: 35.240334 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.15
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6