1-(4-methyl-2-{[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 383829
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(N2CCOCC2)CNc2nc(c(cn2)C(=O)C)C)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-12-4-5-17(25-12)16(22-6-8-24-9-7-22)11-20-18-19-10-15(14(3)23)13(2)21-18/h4-5,10,16H,6-9,11H2,1-3H3,(H,19,20,21)
• InChIKey: CAKKPEYIKDHEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.287281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5249103
• LogD (pH = 7.4): 0.7311316
• Log P: 0.7345095
• 摩尔折射率: 96.7734 cm^3
• 极化性: 35.96862 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: 1.1
• LOG S: -2.0
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6