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

• ChemBase编号: 749851
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(c(nc(n1)CCC)N[C@@H]1c3c(C[C@@H]1O)cccc3)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2[C@@H](O)Cc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N5O/c1-3-6-15-20-17(13-10-19-23(2)18(13)21-15)22-16-12-8-5-4-7-11(12)9-14(16)24/h4-5,7-8,10,14,16,24H,3,6,9H2,1-2H3,(H,20,21,22)/t14-,16+/m0/s1
• InChIKey: CJYCCIZCPXDTBB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-indanol

理论计算性质

JChem

• Acid pKa: 14.331061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6656737
• LogD (pH = 7.4): 2.7843032
• Log P: 2.7860484
• 摩尔折射率: 105.8205 cm^3
• 极化性: 35.461296 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.4
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4