5-{2-[4-(adamantan-1-yl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 599326
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O3/c25-17(8-16-12-21-19(27)22-18(16)26)23-1-3-24(4-2-23)20-9-13-5-14(10-20)7-15(6-13)11-20/h12-15H,1-11H2,(H2,21,22,26,27)
• InChIKey: RHFHWDOVKOIARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(adamantan-1-yl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(adamantan-1-yl)piperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(1-adamantyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.753559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.945908
• LogD (pH = 7.4): -1.3443292
• Log P: -0.12951288
• 摩尔折射率: 99.8753 cm^3
• 极化性: 38.869743 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3