[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 838386
• 分子式: C21H21FN4
• 平均质量: 348.4166432
• 单一同位素质量: 348.17502491
• SMILES: n1c(ncc(c1C)C(NC/C=C/c1ccc(F)cc1)C)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H21FN4/c1-15(24-11-3-4-17-5-7-19(22)8-6-17)20-14-25-21(26-16(20)2)18-9-12-23-13-10-18/h3-10,12-15,24H,11H2,1-2H3/b4-3+
• InChIKey: KTYOEJWBEOEIDU-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: [(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (2E)-3-(4-fluorophenyl)-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.032117
• LogD (pH = 7.4): 2.7497554
• Log P: 3.8797941
• 摩尔折射率: 113.3824 cm^3
• 极化性: 39.500454 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.87
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 6