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

• ChemBase编号: 492257
• 分子式: C15H17F3N6
• 平均质量: 338.3308896
• 单一同位素质量: 338.14667923
• SMILES: n1c(nccc1N)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6/c16-15(17,18)10-3-4-13(21-8-10)24-7-1-2-11(9-24)22-14-20-6-5-12(19)23-14/h3-6,8,11H,1-2,7,9H2,(H3,19,20,22,23)
• InChIKey: FTILVZSYNRNCDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0944037
• LogD (pH = 7.4): 2.3488362
• Log P: 2.5967941
• 摩尔折射率: 87.7351 cm^3
• 极化性: 30.288631 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.15
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3