2-{[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 402485
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C(c2occc2)CNCC(=O)Nc2nccnc2)CCCC1
• Canonical SMILES: O=C(Nc1cnccn1)CNCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C16H21N5O2/c22-16(20-15-11-17-5-6-19-15)12-18-10-13(14-4-3-9-23-14)21-7-1-2-8-21/h3-6,9,11,13,18H,1-2,7-8,10,12H2,(H,19,20,22)
• InChIKey: AVOHDWSSNKYVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[2-(2-furyl)-2-pyrrolidin-1-ylethyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.338116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.370105
• LogD (pH = 7.4): -0.59691703
• Log P: 0.14744823
• 摩尔折射率: 87.2888 cm^3
• 极化性: 33.26317 Å^3
• 极化表面积: 83.29 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: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.42
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7