2-amino-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 761793
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c21-20-22-11-15(17(24-20)12-6-2-1-3-7-12)19(26)23-18-14-9-5-4-8-13(14)10-16(18)25/h1-9,11,16,18,25H,10H2,(H,23,26)(H2,21,22,24)/t16-,18-/m1/s1
• InChIKey: RVIGPXUXXMLXOG-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.154375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1995308
• LogD (pH = 7.4): 2.2007654
• Log P: 2.2007813
• 摩尔折射率: 99.6629 cm^3
• 极化性: 38.47255 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.1
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3