2-amino-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 549195
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)Cc1onc(c1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)Cc1onc(c1)C
• InChI: InChI=1S/C13H15N5O3/c1-7-4-8(21-17-7)5-11(19)18-3-2-9-10(6-18)15-13(14)16-12(9)20/h4H,2-3,5-6H2,1H3,(H3,14,15,16,20)
• InChIKey: GDJRQSXEDXBMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(3-methylisoxazol-5-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5367974
• LogD (pH = 7.4): -1.5305266
• Log P: -1.5223851
• 摩尔折射率: 74.7677 cm^3
• 极化性: 27.363256 Å^3
• 极化表面积: 113.82 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: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.21
• 极化表面积: 118.11 Å^2
• 可自由旋转的化学键: 2