N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 673796
• 分子式: C17H12ClFN4O
• 平均质量: 342.7547832
• 单一同位素质量: 342.06836692
• SMILES: c1(CNC(=O)c2cnc(nc2)c2cnccc2)c(F)cccc1Cl
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C17H12ClFN4O/c18-14-4-1-5-15(19)13(14)10-23-17(24)12-8-21-16(22-9-12)11-3-2-6-20-7-11/h1-9H,10H2,(H,23,24)
• InChIKey: QISWTAJSKFSAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.913302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.606234
• LogD (pH = 7.4): 2.6144474
• Log P: 2.6145544
• 摩尔折射率: 99.5854 cm^3
• 极化性: 33.757618 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4