2-(1-methylpyrrolidin-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 427001
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: C(C1N(CCC1)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CC1CCCN1C)NCCNc1cccnc1
• InChI: InChI=1S/C14H22N4O/c1-18-9-3-5-13(18)10-14(19)17-8-7-16-12-4-2-6-15-11-12/h2,4,6,11,13,16H,3,5,7-10H2,1H3,(H,17,19)
• InChIKey: VNINAVWPEKPVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(1-methylpyrrolidin-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(1-methylpyrrolidin-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.754449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8361855
• LogD (pH = 7.4): -2.3434079
• Log P: -0.15570992
• 摩尔折射率: 76.8281 cm^3
• 极化性: 29.149239 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.4
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6