2-(5-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 376193
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(CN(c3nc(nc(c3)Sc3ccc(cc3)C)N)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(N)nc(c1)Sc1ccc(cc1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-2-4-14(5-3-12)26-17-8-16(21-18(19)22-17)23-10-13-9-20-24(6-7-25)15(13)11-23/h2-5,8-9,25H,6-7,10-11H2,1H3,(H2,19,21,22)
• InChIKey: WZJIHMKYYYJXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{2-amino-6-[(4-methylphenyl)thio]pyrimidin-4-yl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.360967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0423627
• LogD (pH = 7.4): 2.982356
• Log P: 3.0321848
• 摩尔折射率: 118.39 cm^3
• 极化性: 38.799618 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5