(1R,2S)-1-[(6-methyl-2-propylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 345425
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(nc(nc(c1)C)CCC)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: CCCc1nc(cc(n1)C)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C17H21N3O/c1-3-6-15-18-11(2)9-16(19-15)20-17-13-8-5-4-7-12(13)10-14(17)21/h4-5,7-9,14,17,21H,3,6,10H2,1-2H3,(H,18,19,20)/t14-,17+/m0/s1
• InChIKey: SLDDPTUUNRSMPO-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-[(6-methyl-2-propylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-[(6-methyl-2-propylpyrimidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-[(6-methyl-2-propylpyrimidin-4-yl)amino]indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.357342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8739552
• LogD (pH = 7.4): 3.0907257
• Log P: 3.1948516
• 摩尔折射率: 85.2283 cm^3
• 极化性: 31.811161 Å^3
• 极化表面积: 58.04 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: 3.21
• LOG S: -4.0
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4