N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 859124
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CCNC(=O)c2cnc(nc2C)c2cccnc2)cc(c1)F
• InChI: InChI=1S/C19H16F2N4O/c1-12-17(11-24-18(25-12)14-3-2-5-22-10-14)19(26)23-6-4-13-7-15(20)9-16(21)8-13/h2-3,5,7-11H,4,6H2,1H3,(H,23,26)
• InChIKey: LKAATCFLKGLJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.485255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6640475
• LogD (pH = 7.4): 2.6722581
• Log P: 2.6723645
• 摩尔折射率: 104.3435 cm^3
• 极化性: 35.151062 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.92
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5