2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 346642
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(C1)c1ccncc1
• Canonical SMILES: CN(CC(=O)N1CC(C1)c1ccncc1)Cc1ccccn1
• InChI: InChI=1S/C17H20N4O/c1-20(12-16-4-2-3-7-19-16)13-17(22)21-10-15(11-21)14-5-8-18-9-6-14/h2-9,15H,10-13H2,1H3
• InChIKey: GDUSZPUQMFDPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-2-ylmethyl)amino]-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• 别名: N-methyl-2-oxo-2-[3-(4-pyridinyl)-1-azetidinyl]-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48206905
• LogD (pH = 7.4): 0.16534816
• Log P: 0.18072477
• 摩尔折射率: 84.8727 cm^3
• 极化性: 33.01702 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.34
• LOG S: -1.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5