1-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 566657
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-2-20-12-7-18-16(20)13-3-8-21(9-4-13)15(24)6-11-22-10-5-14(23)19-17(22)25/h5,7,10,12-13H,2-4,6,8-9,11H2,1H3,(H,19,23,25)
• InChIKey: UJAHHEAYPYXJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1039584
• LogD (pH = 7.4): -0.45409068
• Log P: -0.42142847
• 摩尔折射率: 92.1026 cm^3
• 极化性: 34.83795 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.43
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5