3-(4-methyl-1,3-thiazol-5-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 352552
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: N1(C(=O)CCc2c(ncs2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H18N4OS/c1-13-17(25-12-21-13)7-8-18(24)23-10-15-9-20-19(22-16(15)11-23)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3
• InChIKey: GBIGVRUIFYEZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-phenyl-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): 2.7144148
• LogD (pH = 7.4): 2.7148068
• Log P: 2.7148118
• 摩尔折射率: 108.0406 cm^3
• 极化性: 37.61836 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: 2.12
• LOG S: -3.57
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4