1-methyl-6-propyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 551070
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c12c(c(nc(n1)CCC)NCCc1n3c(=NCCC3)sc1)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2csc3=NCCCn23)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N7S/c1-3-5-14-21-15(13-10-20-23(2)16(13)22-14)18-8-6-12-11-25-17-19-7-4-9-24(12)17/h10-11H,3-9H2,1-2H3,(H,18,21,22)
• InChIKey: UKFXVDSMGUTVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-propyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-propyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.215923
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5477542
• LogD (pH = 7.4): 1.8047161
• Log P: 1.9210109
• 摩尔折射率: 116.3089 cm^3
• 极化性: 38.52444 Å^3
• 极化表面积: 71.23 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: 1.78
• LOG S: -3.33
• 极化表面积: 71.23 Å^2
• 可自由旋转的化学键: 6