7-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 753168
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1oc(cc1)CSc1ncccn1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C17H15N5O3S/c23-15-12-4-7-22(8-13(12)20-10-21-15)16(24)14-3-2-11(25-14)9-26-17-18-5-1-6-19-17/h1-3,5-6,10H,4,7-9H2,(H,20,21,23)
• InChIKey: LFAGLNOWVQBYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.137618
• LogD (pH = 7.4): 0.1335955
• Log P: 0.13774125
• 摩尔折射率: 97.9694 cm^3
• 极化性: 35.971672 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.48
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4