2-(adamantan-1-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 505519
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=c1[nH]c(nc2c1CCNC2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H23N3O/c21-15-13-1-2-18-9-14(13)19-16(20-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-12,18H,1-9H2,(H,19,20,21)
• InChIKey: JJVGQFRORVAQII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.188135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1397502
• LogD (pH = 7.4): 0.5758413
• Log P: 1.21873
• 摩尔折射率: 81.5147 cm^3
• 极化性: 31.616684 Å^3
• 极化表面积: 53.49 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.96
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1