2,6-dimethoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 766561
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: n1c(nc(cc1OC)C(=O)NCCC1OCCN(C1)C)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C14H22N4O4/c1-18-6-7-22-10(9-18)4-5-15-13(19)11-8-12(20-2)17-14(16-11)21-3/h8,10H,4-7,9H2,1-3H3,(H,15,19)
• InChIKey: LYVJKRHUONDYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethoxy-N-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.287388
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3062285
• LogD (pH = 7.4): 0.17845315
• Log P: 0.38767403
• 摩尔折射率: 81.1405 cm^3
• 极化性: 30.895061 Å^3
• 极化表面积: 85.81 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: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.84
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 6