4,6-dimethyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 601955
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H17N3O2S/c1-8-12(9(2)16-14(19)15-8)13(18)17-5-3-11-10(7-17)4-6-20-11/h4,6,8H,3,5,7H2,1-2H3,(H2,15,16,19)
• InChIKey: VNZVAZPQZJYSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.713606
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.45425355
• LogD (pH = 7.4): 0.45425248
• Log P: 0.45425436
• 摩尔折射率: 78.5903 cm^3
• 极化性: 29.293987 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1