3-[4-(dimethylamino)butyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 832332
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: c12c(=O)n(cnc1scc2C)CCCCN(C)C
• Canonical SMILES: CN(CCCCn1cnc2c(c1=O)c(C)cs2)C
• InChI: InChI=1S/C13H19N3OS/c1-10-8-18-12-11(10)13(17)16(9-14-12)7-5-4-6-15(2)3/h8-9H,4-7H2,1-3H3
• InChIKey: XMFGZKIEWLDGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)butyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[4-(dimethylamino)butyl]-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[4-(dimethylamino)butyl]-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4323072
• LogD (pH = 7.4): -0.3536452
• Log P: 2.004244
• 摩尔折射率: 76.6321 cm^3
• 极化性: 28.004414 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5