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

• ChemBase编号: 334661
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(nc(N[C@H]2c3c(C[C@H]2O)cccc3)cc(n1)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N[C@@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H18N4O/c1-12-9-17(23-19(21-12)14-6-4-8-20-11-14)22-18-15-7-3-2-5-13(15)10-16(18)24/h2-9,11,16,18,24H,10H2,1H3,(H,21,22,23)/t16-,18+/m1/s1
• InChIKey: QGXVHDFJOAGRGZ-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.249526
• LogD (pH = 7.4): 2.7240577
• Log P: 2.735215
• 摩尔折射率: 104.6302 cm^3
• 极化性: 35.75072 Å^3
• 极化表面积: 70.93 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: 2
• Log P: 2.38
• LOG S: -3.56
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3