1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 503049
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(nc(nc1N1CCN(C(=O)C3OCCC3)CCC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCCN(CC2)C(=O)C2CCCO2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H28N6O2/c1-3-6-16-21-17-14(13-20-23(17)2)18(22-16)24-8-5-9-25(11-10-24)19(26)15-7-4-12-27-15/h13,15H,3-12H2,1-2H3
• InChIKey: QZRJBYJOSAIETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-methyl-6-propyl-4-[4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.940935
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.679699
• LogD (pH = 7.4): 1.7769321
• Log P: 1.7783253
• 摩尔折射率: 115.4268 cm^3
• 极化性: 39.41695 Å^3
• 极化表面积: 76.38 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: 0
• Log P: -0.37
• LOG S: -2.91
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4