(3S)-3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)azepan-2-one

• ChemBase编号: 438250
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(c(nc(n1)CCC)N[C@@H]1C(=O)NCCCC1)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2CCCCNC2=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H22N6O/c1-3-6-12-19-13(10-9-17-21(2)14(10)20-12)18-11-7-4-5-8-16-15(11)22/h9,11H,3-8H2,1-2H3,(H,16,22)(H,18,19,20)/t11-/m0/s1
• InChIKey: NXJGQAVZAXIVBG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)azepan-2-one
• IUPAC传统名: (3S)-3-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)azepan-2-one
• 别名: (3S)-3-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-azepanone

理论计算性质

JChem

• Acid pKa: 13.917715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4204552
• LogD (pH = 7.4): 1.5350448
• Log P: 1.5367223
• 摩尔折射率: 96.9564 cm^3
• 极化性: 32.078808 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.84
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4