7-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 451916
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C19H17N5O3/c25-17-14-7-8-24(9-15(14)20-10-21-17)19(26)13-5-1-11(2-6-13)16-22-18(27-23-16)12-3-4-12/h1-2,5-6,10,12H,3-4,7-9H2,(H,20,21,25)
• InChIKey: UBERXFVBQAUEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-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): 1.5639552
• LogD (pH = 7.4): 1.559741
• Log P: 1.5640172
• 摩尔折射率: 109.3831 cm^3
• 极化性: 36.442493 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3