N-[(5-fluoro-1H-indol-2-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 842384
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C20H24FN5/c1-13-23-19(14-5-7-22-8-6-14)11-20(24-13)26(2)12-17-10-15-9-16(21)3-4-18(15)25-17/h3-4,9-11,14,22,25H,5-8,12H2,1-2H3
• InChIKey: ISCMHAWROAYRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.723628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.031179266
• LogD (pH = 7.4): 0.9706113
• Log P: 3.4680974
• 摩尔折射率: 102.9049 cm^3
• 极化性: 39.491966 Å^3
• 极化表面积: 56.84 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: 2.99
• LOG S: -3.32
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4