N,N-dimethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrazine-2-carboxamide

• ChemBase编号: 604343
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N(C)C)nc(OC(CN2CCCC2)CCC=C)cnc1
• Canonical SMILES: C=CCCC(Oc1cncc(n1)C(=O)N(C)C)CN1CCCC1
• InChI: InChI=1S/C17H26N4O2/c1-4-5-8-14(13-21-9-6-7-10-21)23-16-12-18-11-15(19-16)17(22)20(2)3/h4,11-12,14H,1,5-10,13H2,2-3H3
• InChIKey: RIBOZYXYYPFOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5277578
• LogD (pH = 7.4): 0.11826889
• Log P: 1.6072187
• 摩尔折射率: 90.7697 cm^3
• 极化性: 34.71715 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8