methyl[1-(pyrazin-2-yl)propan-2-yl](quinolin-4-ylmethyl)amine

• ChemBase编号: 582732
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(CN(C(Cc2nccnc2)C)C)c2c(ncc1)cccc2
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H20N4/c1-14(11-16-12-19-9-10-20-16)22(2)13-15-7-8-21-18-6-4-3-5-17(15)18/h3-10,12,14H,11,13H2,1-2H3
• InChIKey: PWHGJUQZTQHQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrazin-2-yl)propan-2-yl](quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl[1-(pyrazin-2-yl)propan-2-yl](quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-pyrazin-2-yl-N-(quinolin-4-ylmethyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2324458
• LogD (pH = 7.4): 0.19318059
• Log P: 2.0964851
• 摩尔折射率: 87.4168 cm^3
• 极化性: 35.471077 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.86
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5