2,5-dimethyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 638769
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(sc(c1C)C(=O)N1C(c3cnccc3)CCCC1)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H20N4O2S/c1-11-15-17(24)21-12(2)22-18(15)26-16(11)19(25)23-9-4-3-7-14(23)13-6-5-8-20-10-13/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,21,22,24)
• InChIKey: GLPCCFRYDOXBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2,5-dimethyl-6-[2-(pyridin-3-yl)piperidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2,5-dimethyl-6-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.544492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.012003
• LogD (pH = 7.4): 2.0769734
• Log P: 2.0806656
• 摩尔折射率: 101.6206 cm^3
• 极化性: 37.32498 Å^3

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.48