N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 496859
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(c(nc(n1)c1ccncc1)NCc1n[nH]c3c1CCC3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCc1n[nH]c3c1CCC3)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C19H20N8/c1-11-16-18(21-10-15-13-4-3-5-14(13)24-25-15)22-17(12-6-8-20-9-7-12)23-19(16)27(2)26-11/h6-9H,3-5,10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: UAZZIDPDQCCNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-6-(4-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.365621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2088625
• LogD (pH = 7.4): 2.2111049
• Log P: 2.2111335
• 摩尔折射率: 126.9495 cm^3
• 极化性: 39.10913 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.8
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4