2,5-dimethyl-6-[2-(4-methylpentyl)morpholine-4-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 714136
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c12c(sc(c1C)C(=O)N1CC(OCC1)CCCC(C)C)nc([nH]c2=O)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C)C
• InChI: InChI=1S/C19H27N3O3S/c1-11(2)6-5-7-14-10-22(8-9-25-14)19(24)16-12(3)15-17(23)20-13(4)21-18(15)26-16/h11,14H,5-10H2,1-4H3,(H,20,21,23)
• InChIKey: PSAWCDGDYDCNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-6-[2-(4-methylpentyl)morpholine-4-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2,5-dimethyl-6-[2-(4-methylpentyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2,5-dimethyl-6-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.544543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0049703
• LogD (pH = 7.4): 3.0023162
• Log P: 3.0050538
• 摩尔折射率: 103.7216 cm^3
• 极化性: 38.547443 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5