N-[(5-fluoro-1H-indol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 380621
• 分子式: C19H22FN5S
• 平均质量: 371.4748832
• 单一同位素质量: 371.15799495
• SMILES: n1c(N2CCC(NCc3[nH]c4c(c3)cc(cc4)F)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H22FN5S/c1-26-19-21-7-4-18(24-19)25-8-5-15(6-9-25)22-12-16-11-13-10-14(20)2-3-17(13)23-16/h2-4,7,10-11,15,22-23H,5-6,8-9,12H2,1H3
• InChIKey: FKUYMMIJVUSWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.738498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12492518
• LogD (pH = 7.4): 1.6179992
• Log P: 3.5889363
• 摩尔折射率: 106.1187 cm^3
• 极化性: 40.881187 Å^3
• 极化表面积: 56.84 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: 3.21
• LOG S: -3.64
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5