(1S,2S)-N2-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase编号: 375709
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c12c(c(nc(n1)C)N[C@@H]1[C@H](c3c(C1)cccc3)N)cnn2C
• Canonical SMILES: Cc1nc(N[C@H]2Cc3c([C@@H]2N)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H18N6/c1-9-19-15(12-8-18-22(2)16(12)20-9)21-13-7-10-5-3-4-6-11(10)14(13)17/h3-6,8,13-14H,7,17H2,1-2H3,(H,19,20,21)/t13-,14-/m0/s1
• InChIKey: LIWFYFHPGZEVKD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-N2-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC传统名: (1S,2S)-N2-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine
• 别名: (1S,2S)-N~2~-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)indane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 17.190489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5210272
• LogD (pH = 7.4): -0.32759735
• Log P: 1.6097951
• 摩尔折射率: 98.2501 cm^3
• 极化性: 32.688072 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.99
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 2