N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 627999
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(c(nc(n1)COC)NC1c3c(cc(cc3)OC)CCC1)cnn2C
• Canonical SMILES: COCc1nc(NC2CCCc3c2ccc(c3)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O2/c1-24-19-15(10-20-24)18(22-17(23-19)11-25-2)21-16-6-4-5-12-9-13(26-3)7-8-14(12)16/h7-10,16H,4-6,11H2,1-3H3,(H,21,22,23)
• InChIKey: UIJVMAJOBKXEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.545584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7618973
• LogD (pH = 7.4): 2.7628856
• Log P: 2.7628982
• 摩尔折射率: 112.7487 cm^3
• 极化性: 38.133377 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 2.78
• LOG S: -4.15
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5