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

• ChemBase编号: 479155
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(C(=O)NCCc2ncccc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1ccccn1
• InChI: InChI=1S/C18H22N4O/c23-18(21-11-8-16-7-1-2-10-20-16)17(22-12-3-4-13-22)15-6-5-9-19-14-15/h1-2,5-7,9-10,14,17H,3-4,8,11-13H2,(H,21,23)
• InChIKey: KJIUWNZZAUNXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: 2-pyridin-3-yl-N-(2-pyridin-2-ylethyl)-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.999353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76052314
• LogD (pH = 7.4): 0.79610294
• Log P: 1.034726
• 摩尔折射率: 89.1665 cm^3
• 极化性: 34.8587 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -0.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6