2-amino-N-[2-(2-chlorophenyl)ethyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 861414
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O/c20-16-9-5-4-6-13(16)10-11-22-18(25)15-12-23-19(21)24-17(15)14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H,22,25)(H2,21,23,24)
• InChIKey: QWHXPWBPKDWHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2-chlorophenyl)ethyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(2-chlorophenyl)ethyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(2-chlorophenyl)ethyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.541652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.622907
• LogD (pH = 7.4): 3.6241508
• Log P: 3.6241665
• 摩尔折射率: 100.2804 cm^3
• 极化性: 38.606552 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.49
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5