1-[3-({[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase编号: 405803
• 分子式: C19H24F3N5O
• 平均质量: 395.4219696
• 单一同位素质量: 395.19329507
• SMILES: c1(nc(cc(n1)C(C)C)NCc1c(N2CC(O)CCC2)nccc1)C(F)(F)F
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C19H24F3N5O/c1-12(2)15-9-16(26-18(25-15)19(20,21)22)24-10-13-5-3-7-23-17(13)27-8-4-6-14(28)11-27/h3,5,7,9,12,14,28H,4,6,8,10-11H2,1-2H3,(H,24,25,26)
• InChIKey: RLNJIRBYSJTSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• 别名: 1-[3-({[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.554791
• LogD (pH = 7.4): 4.230172
• Log P: 4.253471
• 摩尔折射率: 103.3584 cm^3
• 极化性: 37.005768 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.99
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5