N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-({[5-(trifluoromethyl)pyridin-2-yl]amino}methyl)pyridin-2-amine

• ChemBase编号: 716272
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: C(c1cnc(NCc2c(N(CCc3ncccc3)C)nccc2)cc1)(F)(F)F
• Canonical SMILES: CN(c1ncccc1CNc1ccc(cn1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C20H20F3N5/c1-28(12-9-17-6-2-3-10-24-17)19-15(5-4-11-25-19)13-26-18-8-7-16(14-27-18)20(21,22)23/h2-8,10-11,14H,9,12-13H2,1H3,(H,26,27)
• InChIKey: BQPZABSZMXLDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-({[5-(trifluoromethyl)pyridin-2-yl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-({[5-(trifluoromethyl)pyridin-2-yl]amino}methyl)pyridin-2-amine
• 别名: N-methyl-N-(2-pyridin-2-ylethyl)-3-({[5-(trifluoromethyl)pyridin-2-yl]amino}methyl)pyridin-2-amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.98
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.521616
• LogD (pH = 7.4): 3.7004986
• Log P: 3.735245
• 摩尔折射率: 104.2128 cm^3
• 极化性: 37.388268 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.912556
• 质子受体: 5