2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 371707
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(oc1C)C(C)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-12(2)16-9-15(13(3)25-16)18(23)19-10-14-8-17(21-11-20-14)22-4-6-24-7-5-22/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,23)
• InChIKey: AWWJVWBZVWQZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-(propan-2-yl)furan-3-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}furan-3-carboxamide
• 别名: 5-isopropyl-2-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.382962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8158963
• LogD (pH = 7.4): 1.8405375
• Log P: 1.8408612
• 摩尔折射率: 96.4128 cm^3
• 极化性: 35.39549 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.99
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5