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

• ChemBase编号: 655197
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N5O3/c1-14-3-2-6-19-15(14)13-21-9-11-22(12-10-21)17(25)5-8-23-7-4-16(24)20-18(23)26/h2-4,6-7H,5,8-13H2,1H3,(H,20,24,26)
• InChIKey: SGQJXVGRUWCVRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8990931
• LogD (pH = 7.4): -0.3440062
• Log P: -0.32739583
• 摩尔折射率: 96.2904 cm^3
• 极化性: 36.784 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -0.98
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 5