6,6,9-trimethyl-3-sulfanylidene-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidin-1-one

• ChemBase编号: 208513
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c12c([nH]c(=S)[nH]c1=O)OC(C1C2CC(CC1)C)(C)C
• Canonical SMILES: CC1CCC2C(C1)c1c(OC2(C)C)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C14H20N2O2S/c1-7-4-5-9-8(6-7)10-11(17)15-13(19)16-12(10)18-14(9,2)3/h7-9H,4-6H2,1-3H3,(H2,15,16,17,19)
• InChIKey: MVQNYAVCKZEBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6,9-trimethyl-3-sulfanylidene-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidin-1-one
• IUPAC传统名: 6,6,9-trimethyl-3-sulfanylidene-2H,4H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidin-1-one

登记号

• PubChem SID: 164264423
• PubChem CID: 3846441

理论计算性质

• Acid pKa: 7.836555
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7095742
• LogD (pH = 7.4): 2.5779068
• Log P: 2.7115479
• 摩尔折射率: 87.242 cm^3
• 极化性: 30.56573 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds