7-(3-methyl-4,5-dihydro-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: 703120
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C1ON=C(C1)C)CC2
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C17H17N5O3/c1-10-8-14(25-21-10)17(24)22-7-5-11-13(9-22)19-15(20-16(11)23)12-4-2-3-6-18-12/h2-4,6,14H,5,7-9H2,1H3,(H,19,20,23)
• InChIKey: FPWZUQHZHNJMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methyl-4,5-dihydro-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-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-methyl-4,5-dihydroisoxazol-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: 8.691447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1329192
• LogD (pH = 7.4): -0.14774182
• Log P: -0.128563
• 摩尔折射率: 89.3029 cm^3
• 极化性: 33.721577 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 2