3-methyl-5-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 756048
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2ncccc2C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H21N5O3/c1-12-4-3-5-18-15(12)22-8-6-21(7-9-22)14(23)10-13-11-19-17(25)20(2)16(13)24/h3-5,11H,6-10H2,1-2H3,(H,19,25)
• InChIKey: XVPMDZLVCHMCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0020362
• LogD (pH = 7.4): 0.041752074
• Log P: 0.15711825
• 摩尔折射率: 92.8515 cm^3
• 极化性: 34.58109 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.19
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3