2-ethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 828857
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(N2CCOCC2)CNC(=O)c2cnc(nc2)CC)oc(cc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-3-17-19-10-14(11-20-17)18(23)21-12-15(16-5-4-13(2)25-16)22-6-8-24-9-7-22/h4-5,10-11,15H,3,6-9,12H2,1-2H3,(H,21,23)
• InChIKey: PHALVJGOQIIUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.175665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.646189
• LogD (pH = 7.4): 0.91903055
• Log P: 0.9239005
• 摩尔折射率: 94.8657 cm^3
• 极化性: 35.774773 Å^3
• 极化表面积: 80.49 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: 1.88
• LOG S: -3.31
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6