1-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 742604
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c12nc(nc(c1cnn2C)N[C@H]1[C@@H](C1)c1ccccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2N[C@@H]1C[C@H]1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C20H18N6/c1-26-20-16(12-22-26)19(24-18(25-20)14-7-9-21-10-8-14)23-17-11-15(17)13-5-3-2-4-6-13/h2-10,12,15,17H,11H2,1H3,(H,23,24,25)/t15-,17+/m0/s1
• InChIKey: YUIFVTLBVKIDJD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.930578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1109388
• LogD (pH = 7.4): 3.113013
• Log P: 3.1130397
• 摩尔折射率: 123.4453 cm^3
• 极化性: 38.79657 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.74
• LOG S: -4.58
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4