4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine

• ChemBase编号: 587623
• 分子式: C18H20N6S2
• 平均质量: 384.5216
• 单一同位素质量: 384.11908667
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(nc1N)Sc1sccc1
• Canonical SMILES: Nc1nc(Sc2cccs2)cc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H20N6S2/c1-18(2,3)16-20-8-11-9-24(10-12(11)21-16)13-7-14(23-17(19)22-13)26-15-5-4-6-25-15/h4-8H,9-10H2,1-3H3,(H2,19,22,23)
• InChIKey: NONRKHSEAFFYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• 别名: 4-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-(2-thienylthio)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.458942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.567691
• LogD (pH = 7.4): 5.3279023
• Log P: 5.3564577
• 摩尔折射率: 109.0102 cm^3
• 极化性: 40.178352 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.16
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 4