1-(6-{[2-methyl-2-(morpholin-4-yl)propyl]amino}pyridin-3-yl)ethan-1-one

• ChemBase编号: 537624
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(CNc2ncc(C(=O)C)cc2)(C)C)CCOCC1
• Canonical SMILES: CC(=O)c1ccc(nc1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-12(19)13-4-5-14(16-10-13)17-11-15(2,3)18-6-8-20-9-7-18/h4-5,10H,6-9,11H2,1-3H3,(H,16,17)
• InChIKey: MAAXAWHNFUDMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{[2-methyl-2-(morpholin-4-yl)propyl]amino}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{[2-methyl-2-(morpholin-4-yl)propyl]amino}pyridin-3-yl)ethanone
• 别名: 1-(6-{[2-methyl-2-(4-morpholinyl)propyl]amino}-3-pyridinyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.088465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.038892865
• LogD (pH = 7.4): 0.8474347
• Log P: 0.8777523
• 摩尔折射率: 80.9618 cm^3
• 极化性: 30.528208 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5