4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]quinolin-2-amine

• ChemBase编号: 371385
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(c(CNc2nc3c(c(c2)C)cccc3)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNc1cc(C)c2c(n1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C24H25N5/c1-18-16-23(28-22-11-4-3-10-21(18)22)27-17-19-8-7-14-26-24(19)29(2)15-12-20-9-5-6-13-25-20/h3-11,13-14,16H,12,15,17H2,1-2H3,(H,27,28)
• InChIKey: FXKHVMXFLFZVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]quinolin-2-amine
• IUPAC传统名: 4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]quinolin-2-amine
• 别名: 4-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)quinolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6036391
• LogD (pH = 7.4): 4.6286893
• Log P: 4.746145
• 摩尔折射率: 119.3585 cm^3
• 极化性: 45.724766 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.59
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7