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

• ChemBase编号: 509957
• 分子式: C11H11N5O
• 平均质量: 229.23794
• 单一同位素质量: 229.09636
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)c1ncccn1
• Canonical SMILES: O=c1[nH]c(nc2c1CCNC2)c1ncccn1
• InChI: InChI=1S/C11H11N5O/c17-11-7-2-5-12-6-8(7)15-10(16-11)9-13-3-1-4-14-9/h1,3-4,12H,2,5-6H2,(H,15,16,17)
• InChIKey: ZPILLLIOLIDUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6934814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0607111
• LogD (pH = 7.4): -1.4226091
• Log P: -1.1436824
• 摩尔折射率: 62.7658 cm^3
• 极化性: 23.213545 Å^3
• 极化表面积: 79.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.42
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1