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

• ChemBase编号: 395500
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: n1c2c(ccc1CN(C(Cc1nccc(c1)C)C)C)cccc2
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H23N3/c1-15-10-11-21-19(12-15)13-16(2)23(3)14-18-9-8-17-6-4-5-7-20(17)22-18/h4-12,16H,13-14H2,1-3H3
• InChIKey: CSJOOBRIEYIUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl](quinolin-2-ylmethyl)amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl](quinolin-2-ylmethyl)amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-(quinolin-2-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): 1.2451574
• LogD (pH = 7.4): 3.0533347
• Log P: 3.909051
• 摩尔折射率: 94.0927 cm^3
• 极化性: 38.17939 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