[(4-fluoro-3-methoxyphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 492169
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c(ncc(c1C)C(NCc1cc(c(cc1)F)OC)C)c1ccncc1
• Canonical SMILES: COc1cc(CNC(c2cnc(nc2C)c2ccncc2)C)ccc1F
• InChI: InChI=1S/C20H21FN4O/c1-13(23-11-15-4-5-18(21)19(10-15)26-3)17-12-24-20(25-14(17)2)16-6-8-22-9-7-16/h4-10,12-13,23H,11H2,1-3H3
• InChIKey: FELWPWFXYRDXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (4-fluoro-3-methoxybenzyl){1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33339545
• LogD (pH = 7.4): 2.0882738
• Log P: 2.9762702
• 摩尔折射率: 109.527 cm^3
• 极化性: 38.486305 Å^3
• 极化表面积: 59.93 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: 1.69
• LOG S: -4.06
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5