methyl[1-(4-methylpyridin-2-yl)propan-2-yl](quinolin-3-ylmethyl)amine

• ChemBase编号: 620803
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: n1c2c(cc(CN(C(Cc3nccc(c3)C)C)C)c1)cccc2
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3/c1-15-8-9-21-19(10-15)11-16(2)23(3)14-17-12-18-6-4-5-7-20(18)22-13-17/h4-10,12-13,16H,11,14H2,1-3H3
• InChIKey: ZCENNSUXWOCTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl](quinolin-3-ylmethyl)amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl](quinolin-3-ylmethyl)amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-(quinolin-3-ylmethyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6022585
• LogD (pH = 7.4): 2.2428916
• Log P: 3.827579
• 摩尔折射率: 94.6149 cm^3
• 极化性: 38.178562 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -1.91
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5