N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 501315
• 分子式: C20H21F3N6
• 平均质量: 402.4161496
• 单一同位素质量: 402.17797936
• SMILES: n1(c2ncccn2)c(ccc1)CNC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1cccn1c1ncccn1)(F)F
• InChI: InChI=1S/C20H21F3N6/c21-20(22,23)15-6-7-18(27-12-15)28-10-1-4-16(14-28)26-13-17-5-2-11-29(17)19-24-8-3-9-25-19/h2-3,5-9,11-12,16,26H,1,4,10,13-14H2
• InChIKey: DNLLZTPKWNPHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7387596
• LogD (pH = 7.4): 2.1865244
• Log P: 3.798353
• 摩尔折射率: 115.4053 cm^3
• 极化性: 38.561275 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.66
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5