N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 490071
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(c1cc(ncn1)C1CNCCC1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(c1ncnc(c1)C1CCCNC1)C
• InChI: InChI=1S/C19H22FN5/c1-25(11-16-8-14-7-15(20)4-5-17(14)24-16)19-9-18(22-12-23-19)13-3-2-6-21-10-13/h4-5,7-9,12-13,21,24H,2-3,6,10-11H2,1H3
• InChIKey: ATHXJZUKDISCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-6-piperidin-3-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): -0.17553478
• LogD (pH = 7.4): 0.8026805
• Log P: 3.0290306
• 摩尔折射率: 98.1265 cm^3
• 极化性: 37.72579 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: 2.86
• LOG S: -3.11
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4