3-[(4-hydroxyadamantan-1-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase编号: 503728
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1(c(=O)c2c(nc1)ccnc2)CC12CC3C(C(C1)CC(C3)C2)O
• Canonical SMILES: OC1C2CC3CC1CC(C2)(C3)Cn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C18H21N3O2/c22-16-12-3-11-4-13(16)7-18(5-11,6-12)9-21-10-20-15-1-2-19-8-14(15)17(21)23/h1-2,8,10-13,16,22H,3-7,9H2
• InChIKey: QVRXIWPLZOQYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxyadamantan-1-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(4-hydroxyadamantan-1-yl)methyl]pyrido[4,3-d]pyrimidin-4-one
• 别名: 3-[(4-hydroxy-1-adamantyl)methyl]pyrido[4,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 19.263636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9236498
• LogD (pH = 7.4): 0.9257965
• Log P: 0.925824
• 摩尔折射率: 87.3392 cm^3
• 极化性: 32.789425 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.01
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2