4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 758682
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(N3CC(OCCC3)CN3CCCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCOC(C2)CN2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O/c1-3-7-17-21-18-16(12-20-23(18)2)19(22-17)25-10-6-11-26-15(14-25)13-24-8-4-5-9-24/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: GASGDEAAPFKJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 1-methyl-6-propyl-4-[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7416879
• LogD (pH = 7.4): 1.0456716
• Log P: 2.461751
• 摩尔折射率: 115.6706 cm^3
• 极化性: 39.71316 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 0.88
• LOG S: -1.56
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5