6-(3-chlorothiophene-2-carbonyl)-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 731493
• 分子式: C17H13ClN4OS
• 平均质量: 356.82932
• 单一同位素质量: 356.04985974
• SMILES: N1(C(=O)c2c(ccs2)Cl)Cc2c(nc(nc2c2ccccc2)N)C1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H13ClN4OS/c18-12-6-7-24-15(12)16(23)22-8-11-13(9-22)20-17(19)21-14(11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,20,21)
• InChIKey: RIDXQUYIUCSBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorothiophene-2-carbonyl)-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-(3-chlorothiophene-2-carbonyl)-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-[(3-chloro-2-thienyl)carbonyl]-4-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.352407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3032935
• LogD (pH = 7.4): 3.3047435
• Log P: 3.304762
• 摩尔折射率: 95.3444 cm^3
• 极化性: 36.572735 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2