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

• ChemBase编号: 424923
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(nc([nH]c1=O)N)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)N
• InChI: InChI=1S/C20H28N4O3/c1-2-18-5-12-6-19(9-18,11-20(27,7-12)10-18)16(26)24-4-3-13-14(8-24)22-17(21)23-15(13)25/h12,27H,2-11H2,1H3,(H3,21,22,23,25)
• InChIKey: ZZKJVAJLBWJXLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080906
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24859782
• LogD (pH = 7.4): 0.25179404
• Log P: 0.25988898
• 摩尔折射率: 100.6376 cm^3
• 极化性: 38.62502 Å^3
• 极化表面积: 108.02 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: 3
• Log P: 1.61
• LOG S: -3.29
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 2