1-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 721278
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N5O3/c1-12-10-18-11-19-16(12)13-2-6-21(7-3-13)15(24)5-9-22-8-4-14(23)20-17(22)25/h4,8,10-11,13H,2-3,5-7,9H2,1H3,(H,20,23,25)
• InChIKey: ZIMAGNCWZMDPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28527367
• LogD (pH = 7.4): -0.28708762
• Log P: -0.285226
• 摩尔折射率: 91.3588 cm^3
• 极化性: 34.399097 Å^3
• 极化表面积: 95.5 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: -0.92
• LOG S: -2.23
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4