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

• ChemBase编号: 508265
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12c(c(nc(n1)CCC)NCCN1c3c(CC1)cccc3)cnn2C
• Canonical SMILES: CCCc1nc(NCCN2CCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H24N6/c1-3-6-17-22-18(15-13-21-24(2)19(15)23-17)20-10-12-25-11-9-14-7-4-5-8-16(14)25/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,20,22,23)
• InChIKey: OYOBCOKXCQVFNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.635748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6235914
• LogD (pH = 7.4): 3.6278093
• Log P: 3.6278634
• 摩尔折射率: 114.0928 cm^3
• 极化性: 37.831318 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.21
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6