5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 444022
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17-16(12-20-19(26)21-17)18(25)23-9-7-22(8-10-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-4,12,15H,5-11H2,(H2,20,21,24,26)
• InChIKey: RNDHVYQKSGZERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.003364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5187638
• LogD (pH = 7.4): 0.20513579
• Log P: 0.5129071
• 摩尔折射率: 96.6577 cm^3
• 极化性: 36.86313 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: 0.86
• LOG S: -2.52
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2