3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 786042
• 分子式: C14H13N3O2S
• 平均质量: 287.33692
• 单一同位素质量: 287.07284767
• SMILES: n1(c(=O)c2c(nc1)ccnc2)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C14H13N3O2S/c1-19-12(13-3-2-6-20-13)8-17-9-16-11-4-5-15-7-10(11)14(17)18/h2-7,9,12H,8H2,1H3
• InChIKey: OXWJXCIZEMGEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-methoxy-2-(thiophen-2-yl)ethyl]pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-[2-methoxy-2-(2-thienyl)ethyl]pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3798271
• LogD (pH = 7.4): 1.3808781
• Log P: 1.3808914
• 摩尔折射率: 77.8554 cm^3
• 极化性: 28.589508 Å^3
• 极化表面积: 54.79 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: 0.93
• LOG S: -2.09
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4