1-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 608764
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O4/c1-13-4-2-3-5-14(13)22-11-10-21(12-17(22)25)16(24)7-9-20-8-6-15(23)19-18(20)26/h2-6,8H,7,9-12H2,1H3,(H,19,23,26)
• InChIKey: SAZSNMHKSLUAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15798515
• LogD (pH = 7.4): -0.15982297
• Log P: -0.15796165
• 摩尔折射率: 93.8156 cm^3
• 极化性: 35.545864 Å^3
• 极化表面积: 90.03 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: -0.19
• LOG S: -2.95
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4