N-[1-(2-chlorophenyl)cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 738880
• 分子式: C15H15ClN4O
• 平均质量: 302.7588
• 单一同位素质量: 302.0934388
• SMILES: C1(NC(=O)c2cnc(nc2)NC)(c2c(Cl)cccc2)CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4O/c1-17-14-18-8-10(9-19-14)13(21)20-15(6-7-15)11-4-2-3-5-12(11)16/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: OJJLVHKLLDIXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[1-(2-chlorophenyl)cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.717275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9933712
• LogD (pH = 7.4): 1.9934657
• Log P: 1.993467
• 摩尔折射率: 83.3554 cm^3
• 极化性: 30.638678 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.64
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4