N4,6-dimethyl-N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine

• ChemBase编号: 748833
• 分子式: C17H21F3N6
• 平均质量: 366.3840496
• 单一同位素质量: 366.17797936
• SMILES: c1(nc(cc(n1)C)NC)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CNc1nc(NC2CCCN(C2)c2ccc(cn2)C(F)(F)F)nc(c1)C
• InChI: InChI=1S/C17H21F3N6/c1-11-8-14(21-2)25-16(23-11)24-13-4-3-7-26(10-13)15-6-5-12(9-22-15)17(18,19)20/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,21,23,24,25)
• InChIKey: BPPWDVZXNLOUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,6-dimethyl-N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4,6-dimethyl-N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine
• 别名: N~4~,6-dimethyl-N~2~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.001005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0201831
• LogD (pH = 7.4): 2.3920782
• Log P: 3.0298684
• 摩尔折射率: 97.82 cm^3
• 极化性: 33.846954 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: 2.85
• LOG S: -4.3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4