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

• ChemBase编号: 849359
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1(c(=O)c2c(nc1)cncc2)C1C2CC3(CC1CC(C2)C3)O
• Canonical SMILES: O=c1c2ccncc2ncn1C1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C17H19N3O2/c21-16-13-1-2-18-8-14(13)19-9-20(16)15-11-3-10-4-12(15)7-17(22,5-10)6-11/h1-2,8-12,15,22H,3-7H2
• InChIKey: NDDKRWGUZVUZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxyadamantan-2-yl)-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-(5-hydroxyadamantan-2-yl)pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-(5-hydroxy-2-adamantyl)pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.750209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5898994
• LogD (pH = 7.4): 0.5913226
• Log P: 0.5913408
• 摩尔折射率: 82.7715 cm^3
• 极化性: 30.954794 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.69
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 1