4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-propyl-1,3-thiazole

• ChemBase编号: 588321
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)c3ccccc3)C2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H18N4OS/c1-2-6-17-21-16(12-25-17)19(24)23-10-14-9-20-18(22-15(14)11-23)13-7-4-3-5-8-13/h3-5,7-9,12H,2,6,10-11H2,1H3
• InChIKey: AGLLKCVGOUMAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-propyl-1,3-thiazole
• IUPAC传统名: 4-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-propyl-1,3-thiazole
• 别名: 2-phenyl-6-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5379293
• LogD (pH = 7.4): 3.5379486
• Log P: 3.5379488
• 摩尔折射率: 108.1552 cm^3
• 极化性: 37.41954 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4