5,6-dimethyl-3-(pyridin-3-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 509404
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: c12c(ncn(c1=O)Cc1cnccc1)sc(c2C)C
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(cn2)Cc1cccnc1
• InChI: InChI=1S/C14H13N3OS/c1-9-10(2)19-13-12(9)14(18)17(8-16-13)7-11-4-3-5-15-6-11/h3-6,8H,7H2,1-2H3
• InChIKey: RFBUTJVJMQMHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-(pyridin-3-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-3-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-3-(pyridin-3-ylmethyl)thieno[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): 2.4887908
• LogD (pH = 7.4): 2.559932
• Log P: 2.5609386
• 摩尔折射率: 76.615 cm^3
• 极化性: 27.730639 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.19
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2