1-methyl-6-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 424652
• 分子式: C16H18N8
• 平均质量: 322.36772
• 单一同位素质量: 322.16544262
• SMILES: c12c(c(nc(n1)CCC)NCc1c3n(nc1)cccn3)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cnn3c2nccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H18N8/c1-3-5-13-21-14(12-10-19-23(2)16(12)22-13)18-8-11-9-20-24-7-4-6-17-15(11)24/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,18,21,22)
• InChIKey: KIDWBERQGDTAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-propyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.445288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9620546
• LogD (pH = 7.4): 2.0942452
• Log P: 2.0962222
• 摩尔折射率: 114.5938 cm^3
• 极化性: 34.034515 Å^3
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.52
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 5