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

• ChemBase编号: 325204
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(C(=O)NCCNc2cnccc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C18H23N5O/c24-18(22-10-9-21-16-6-4-8-20-14-16)17(23-11-1-2-12-23)15-5-3-7-19-13-15/h3-8,13-14,17,21H,1-2,9-12H2,(H,22,24)
• InChIKey: RUUGOJYCKOMXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.030961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7775983
• LogD (pH = 7.4): 0.020989647
• Log P: 0.26626724
• 摩尔折射率: 94.6595 cm^3
• 极化性: 35.998695 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.17
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7