N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

• ChemBase编号: 829810
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C1(C(F)(F)F)(CC1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H21F3N4O/c1-26(12-7-15-6-2-3-10-23-15)16-14(5-4-11-24-16)13-25-17(27)18(8-9-18)19(20,21)22/h2-6,10-11H,7-9,12-13H2,1H3,(H,25,27)
• InChIKey: OBHQAFWGZJWXEI-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]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1-(trifluoromethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9633106
• LogD (pH = 7.4): 2.8977053
• Log P: 2.9282126
• 摩尔折射率: 96.026 cm^3
• 极化性: 35.487297 Å^3
• 极化表面积: 58.12 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: 1.44
• LOG S: -1.89
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7