N,1,3-trimethyl-N-[(3-methyloxetan-3-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 646456
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(c(nc(n1)c1ccncc1)N(CC1(COC1)C)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)CC1(C)COC1
• InChI: InChI=1S/C18H22N6O/c1-12-14-16(23(3)9-18(2)10-25-11-18)20-15(13-5-7-19-8-6-13)21-17(14)24(4)22-12/h5-8H,9-11H2,1-4H3
• InChIKey: SWKSLUGQPCRAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(3-methyloxetan-3-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-[(3-methyloxetan-3-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-N-[(3-methyl-3-oxetanyl)methyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1966672
• LogD (pH = 7.4): 2.213576
• Log P: 2.2137954
• 摩尔折射率: 118.6754 cm^3
• 极化性: 37.24176 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.53
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4