2,3-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 315340
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CCc1scnc1C
• InChI: InChI=1S/C15H18N4O2S/c1-9-13(22-8-16-9)4-5-14(20)19-6-11-12(7-19)17-10(2)18(3)15(11)21/h8H,4-7H2,1-3H3
• InChIKey: PCTVYWNHBCUJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36007208
• LogD (pH = 7.4): -0.35974124
• Log P: -0.359737
• 摩尔折射率: 84.5386 cm^3
• 极化性: 31.631405 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.08
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3