6-(methoxymethyl)-1-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 764448
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c12c(c(nc(n1)COC)NCc1c(ncs1)c1ccccc1)cnn2C
• Canonical SMILES: COCc1nc(NCc2scnc2c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H18N6OS/c1-24-18-13(8-21-24)17(22-15(23-18)10-25-2)19-9-14-16(20-11-26-14)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,19,22,23)
• InChIKey: GKEWXMSHLIEKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.625135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7967963
• LogD (pH = 7.4): 2.7978692
• Log P: 2.7978828
• 摩尔折射率: 113.8604 cm^3
• 极化性: 39.617798 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6