1-methyl-6-(propan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 736162
• 分子式: C15H20N8
• 平均质量: 312.3729
• 单一同位素质量: 312.18109268
• SMILES: c12nc(nc(c1cnn2C)NCc1n2c(nn1)CCC2)C(C)C
• Canonical SMILES: CC(c1nc(NCc2nnc3n2CCC3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C15H20N8/c1-9(2)13-18-14(10-7-17-22(3)15(10)19-13)16-8-12-21-20-11-5-4-6-23(11)12/h7,9H,4-6,8H2,1-3H3,(H,16,18,19)
• InChIKey: FFIRMFZKLRLSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.831421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99402624
• LogD (pH = 7.4): 0.99452096
• Log P: 0.9945273
• 摩尔折射率: 101.5824 cm^3
• 极化性: 32.563435 Å^3
• 极化表面积: 86.34 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: 1
• Log P: 0.19
• LOG S: -2.95
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4