2,5-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine

• ChemBase编号: 318095
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: c1(nc(cnc1C)C)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)C(N1CCCC1)C)C
• InChI: InChI=1S/C18H23N3/c1-13-12-19-14(2)18(20-13)17-8-6-7-16(11-17)15(3)21-9-4-5-10-21/h6-8,11-12,15H,4-5,9-10H2,1-3H3
• InChIKey: UWRDNEAZPYIDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine
• 别名: 2,5-dimethyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7925271
• LogD (pH = 7.4): 0.47739002
• Log P: 2.5974863
• 摩尔折射率: 86.1939 cm^3
• 极化性: 34.94932 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.03
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3