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

• ChemBase编号: 732975
• 分子式: C18H14F2N4O
• 平均质量: 340.3267664
• 单一同位素质量: 340.11356753
• SMILES: c1(C(=O)NCCc2cc(cc(c2)F)F)cnc(nc1)c1ccncc1
• Canonical SMILES: Fc1cc(CCNC(=O)c2cnc(nc2)c2ccncc2)cc(c1)F
• InChI: InChI=1S/C18H14F2N4O/c19-15-7-12(8-16(20)9-15)1-6-22-18(25)14-10-23-17(24-11-14)13-2-4-21-5-3-13/h2-5,7-11H,1,6H2,(H,22,25)
• InChIKey: JVTDCPNSGXQXRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.139396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4696817
• LogD (pH = 7.4): 2.4716113
• Log P: 2.4716365
• 摩尔折射率: 99.752 cm^3
• 极化性: 33.392914 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: 1.85
• LOG S: -3.26
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5