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

• ChemBase编号: 836337
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c(ncc(c1C)C(NCc1c(cc(cc1)OC)F)C)c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)F)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C20H21FN4O/c1-13(23-11-16-4-5-17(26-3)10-19(16)21)18-12-24-20(25-14(18)2)15-6-8-22-9-7-15/h4-10,12-13,23H,11H2,1-3H3
• InChIKey: AXYYEMCMJUNPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4-methoxyphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(2-fluoro-4-methoxyphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (2-fluoro-4-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): 0.70658064
• LogD (pH = 7.4): 2.4306972
• Log P: 2.9762702
• 摩尔折射率: 109.527 cm^3
• 极化性: 38.48577 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: 1.89
• LOG S: -3.86
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5