methyl[3-(5-methylfuran-2-yl)butyl](pyrazin-2-ylmethyl)amine

• ChemBase编号: 844175
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(oc(cc1)C)C(CCN(Cc1nccnc1)C)C
• Canonical SMILES: CN(Cc1cnccn1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C15H21N3O/c1-12(15-5-4-13(2)19-15)6-9-18(3)11-14-10-16-7-8-17-14/h4-5,7-8,10,12H,6,9,11H2,1-3H3
• InChIKey: AOWFFLHNAWRYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(5-methylfuran-2-yl)butyl](pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl[3-(5-methylfuran-2-yl)butyl](pyrazin-2-ylmethyl)amine
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-(pyrazin-2-ylmethyl)butan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41515866
• LogD (pH = 7.4): 1.1823808
• Log P: 1.4873459
• 摩尔折射率: 75.8995 cm^3
• 极化性: 29.253872 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 2.12
• LOG S: -1.9
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6