7-(3-ethyl-5-hydroxyadamantane-1-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 482367
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C13CC4(CC(C1)(CC(C3)C4)CC)O)CC2
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C21H29N3O3/c1-3-19-6-14-7-20(10-19,12-21(27,8-14)11-19)18(26)24-5-4-15-16(9-24)22-13(2)23-17(15)25/h14,27H,3-12H2,1-2H3,(H,22,23,25)
• InChIKey: GXXPEKGTXOLIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-5-hydroxyadamantane-1-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3-ethyl-5-hydroxyadamantane-1-carbonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-ethyl-5-hydroxy-1-adamantyl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5360917
• LogD (pH = 7.4): 0.5305199
• Log P: 0.5362678
• 摩尔折射率: 101.8388 cm^3
• 极化性: 39.31007 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 1.83
• LOG S: -3.47
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2