6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 590700
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H19N5O3/c1-11-3-2-4-17-13(11)10-20-5-7-21(8-6-20)15(23)12-9-14(22)19-16(24)18-12/h2-4,9H,5-8,10H2,1H3,(H2,18,19,22,24)
• InChIKey: KUFKAETZQLNGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.814159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1819165
• LogD (pH = 7.4): -0.6681817
• Log P: -0.63844144
• 摩尔折射率: 87.915 cm^3
• 极化性: 33.118576 Å^3
• 极化表面积: 94.64 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: 5
• 质子供体: 2
• Log P: -1.21
• LOG S: -0.58
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 3