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

• ChemBase编号: 608806
• 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)c3ncccc3)CC2)cc(no1)C1CC1
• Canonical SMILES: O=C(c1onc(c1)C1CC1)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H17N5O3/c25-18-12-6-8-24(19(26)16-9-14(23-27-16)11-4-5-11)10-15(12)21-17(22-18)13-3-1-2-7-20-13/h1-3,7,9,11H,4-6,8,10H2,(H,21,22,25)
• InChIKey: DNQKBPVFYSELMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5751032
• LogD (pH = 7.4): 0.55684185
• Log P: 0.57597697
• 摩尔折射率: 97.4583 cm^3
• 极化性: 35.763775 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: -0.21
• LOG S: -2.98
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3