6-(methoxymethyl)-1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 472713
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(c(nc(n1)COC)NCC1(N3CCOCC3)CCCCC1)cnn2C
• Canonical SMILES: COCc1nc(NCC2(CCCCC2)N2CCOCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6O2/c1-24-18-15(12-21-24)17(22-16(23-18)13-26-2)20-14-19(6-4-3-5-7-19)25-8-10-27-11-9-25/h12H,3-11,13-14H2,1-2H3,(H,20,22,23)
• InChIKey: FAQGCDDYXWYDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.801048
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.68295544
• LogD (pH = 7.4): 1.0298821
• Log P: 1.5099994
• 摩尔折射率: 117.4885 cm^3
• 极化性: 40.491043 Å^3
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.14
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 6