2,6-dimethyl-5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 610198
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C16H23N7O2/c1-12-14(16(25)20-13(2)19-12)9-15(24)22-6-3-21(4-7-22)5-8-23-11-17-10-18-23/h10-11H,3-9H2,1-2H3,(H,19,20,25)
• InChIKey: XYVFWXOTSRJOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-(2-oxo-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.218154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8592992
• LogD (pH = 7.4): -1.8220274
• Log P: -1.7565435
• 摩尔折射率: 105.6245 cm^3
• 极化性: 34.990364 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.19
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5