6-methyl-3-[2-(morpholin-4-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 469426
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c12c(ncn(c1=O)CCN1CCOCC1)sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncn(c2=O)CCN1CCOCC1
• InChI: InChI=1S/C13H17N3O2S/c1-10-8-11-12(19-10)14-9-16(13(11)17)3-2-15-4-6-18-7-5-15/h8-9H,2-7H2,1H3
• InChIKey: WBZFSMJHORWNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[2-(morpholin-4-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[2-(morpholin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-methyl-3-(2-morpholin-4-ylethyl)thieno[2,3-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): 0.9179313
• LogD (pH = 7.4): 1.331955
• Log P: 1.3408606
• 摩尔折射率: 76.2117 cm^3
• 极化性: 28.013323 Å^3
• 极化表面积: 45.14 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: 0.97
• LOG S: -2.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3