6-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 499214
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H26N4O3/c24-16-8-15(20-18(26)21-16)17(25)22-1-3-23(4-2-22)19-9-12-5-13(10-19)7-14(6-12)11-19/h8,12-14H,1-7,9-11H2,(H2,20,21,24,26)
• InChIKey: LUCWFVWGBAYRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.146201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.784152
• LogD (pH = 7.4): -1.1540245
• Log P: -0.28718895
• 摩尔折射率: 96.5571 cm^3
• 极化性: 37.035805 Å^3
• 极化表面积: 81.75 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: 1.17
• LOG S: -2.81
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2