5-fluoro-N4-methyl-N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine

• ChemBase编号: 466942
• 分子式: C16H18F4N6
• 平均质量: 370.3479328
• 单一同位素质量: 370.15290749
• SMILES: n1c(ncc(c1NC)F)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CNc1nc(ncc1F)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H18F4N6/c1-21-14-12(17)8-23-15(25-14)24-11-3-2-6-26(9-11)13-5-4-10(7-22-13)16(18,19)20/h4-5,7-8,11H,2-3,6,9H2,1H3,(H2,21,23,24,25)
• InChIKey: ZIDXQTQMOBQVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4-methyl-N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4-methyl-N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~-methyl-N~2~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.128503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6432977
• LogD (pH = 7.4): 3.0347369
• Log P: 3.0412002
• 摩尔折射率: 93.4449 cm^3
• 极化性: 31.926476 Å^3
• 极化表面积: 65.97 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: 2
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4