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

• ChemBase编号: 765724
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(c(nc(n1)COC)NCCN1c3c(CC1)cccc3)cnn2C
• Canonical SMILES: COCc1nc(NCCN2CCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H22N6O/c1-23-18-14(11-20-23)17(21-16(22-18)12-25-2)19-8-10-24-9-7-13-5-3-4-6-15(13)24/h3-6,11H,7-10,12H2,1-2H3,(H,19,21,22)
• InChIKey: LYGVXBGSTWAQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.150484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3251433
• LogD (pH = 7.4): 2.3290346
• Log P: 2.3290844
• 摩尔折射率: 111.3183 cm^3
• 极化性: 36.757267 Å^3
• 极化表面积: 68.1 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6