5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 837611
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCN(C23CC4CC(C2)CC(C3)C4)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4O2/c1-13-21-12-17(18(25)22-13)19(26)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h12,14-16H,2-11H2,1H3,(H,21,22,25)
• InChIKey: SPBAGARZIKDPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.281087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5059147
• LogD (pH = 7.4): -0.8889947
• Log P: 0.1473108
• 摩尔折射率: 98.7065 cm^3
• 极化性: 38.36154 Å^3
• 极化表面积: 65.01 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: 1.11
• LOG S: -2.75
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2