N-[2-(4-chlorophenyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 688675
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(C(=O)NCC(c2ccc(cc2)Cl)C)cnc(nc1)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(CNC(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C19H17ClN4O/c1-13(14-2-4-17(20)5-3-14)10-24-19(25)16-11-22-18(23-12-16)15-6-8-21-9-7-15/h2-9,11-13H,10H2,1H3,(H,24,25)
• InChIKey: RRTHYGKUJMZFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-chlorophenyl)propyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.135688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.120829
• LogD (pH = 7.4): 3.1227586
• Log P: 3.122784
• 摩尔折射率: 108.5956 cm^3
• 极化性: 37.73379 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: 2.65
• LOG S: -4.04
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5