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

• ChemBase编号: 353150
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: C(c1c(NCc2c(N(CCc3ncccc3)C)nccc2)nccc1)(F)(F)F
• Canonical SMILES: CN(c1ncccc1CNc1ncccc1C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C20H20F3N5/c1-28(13-9-16-7-2-3-10-24-16)19-15(6-4-12-26-19)14-27-18-17(20(21,22)23)8-5-11-25-18/h2-8,10-12H,9,13-14H2,1H3,(H,25,27)
• InChIKey: ROHXIYJFRQNIRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.385431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4145937
• LogD (pH = 7.4): 3.6976318
• Log P: 3.735245
• 摩尔折射率: 104.2128 cm^3
• 极化性: 37.389027 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.13
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7