5-methyl-1-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 425466
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N5O3/c1-13-10-22(17(25)19-16(13)24)12-15(23)21-8-6-20(7-9-21)11-14-4-2-3-5-18-14/h2-5,10H,6-9,11-12H2,1H3,(H,19,24,25)
• InChIKey: ARBQLAOLLIKUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0667027
• LogD (pH = 7.4): -0.6910793
• Log P: -0.68227947
• 摩尔折射率: 90.9069 cm^3
• 极化性: 35.024498 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -0.99
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4