1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 561738
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N4O3/c25-18-7-8-24(20(27)21-18)14-19(26)23-11-9-22(10-12-23)17-6-5-15-3-1-2-4-16(15)13-17/h1-4,7-8,17H,5-6,9-14H2,(H,21,25,27)
• InChIKey: DSXAZRVHUGXSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.751518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3682729
• LogD (pH = 7.4): 0.35640487
• Log P: 0.7950417
• 摩尔折射率: 101.5647 cm^3
• 极化性: 38.69927 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3