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

• ChemBase编号: 502805
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H26N4O3/c26-19-7-9-25(21(28)22-19)10-8-20(27)24-13-11-23(12-14-24)18-6-5-16-3-1-2-4-17(16)15-18/h1-4,7,9,18H,5-6,8,10-15H2,(H,22,26,28)
• InChIKey: YFBHZYWQUZIANR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1591247
• LogD (pH = 7.4): 0.5722498
• Log P: 1.0325432
• 摩尔折射率: 106.2641 cm^3
• 极化性: 40.536266 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 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: -2.91
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4