2-{4-[2-(methylamino)pyridine-3-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 689256
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(c1c(nccc1)NC)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O2/c1-18-16-14(5-4-6-19-16)17(24)22-11-9-20(10-12-22)13-15(23)21-7-2-3-8-21/h4-6H,2-3,7-13H2,1H3,(H,18,19)
• InChIKey: DTVBHCFTQDBEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(methylamino)pyridine-3-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-(methylamino)pyridine-3-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: N-methyl-3-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.860643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43773872
• LogD (pH = 7.4): 0.1313981
• Log P: 0.14211135
• 摩尔折射率: 94.5715 cm^3
• 极化性: 34.96113 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.53
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4