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

• ChemBase编号: 550535
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccncc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C19H17N5O3/c25-18-13-5-8-24(19(26)15-16(11-1-2-11)27-10-21-15)9-14(13)22-17(23-18)12-3-6-20-7-4-12/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,22,23,25)
• InChIKey: DVCHIJOGWDOGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.059440695
• LogD (pH = 7.4): -0.06423211
• Log P: -0.05451393
• 摩尔折射率: 97.2006 cm^3
• 极化性: 35.758263 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: -0.83
• LOG S: -2.45
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3