N-[(5-methylpyrazin-2-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 785611
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(CC(CC(=O)NCc2ncc(nc2)C)OCC1)C(C)C
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)19-4-5-21-14(10-19)6-15(20)18-9-13-8-16-12(3)7-17-13/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,18,20)
• InChIKey: RDSMGVZKFNROSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.067855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6346955
• LogD (pH = 7.4): -0.9652001
• Log P: -0.5614811
• 摩尔折射率: 79.7712 cm^3
• 极化性: 31.422266 Å^3
• 极化表面积: 67.35 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: -0.77
• LOG S: -1.99
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5