5-methyl-1-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 712594
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-12-10-21(17(25)18-15(12)23)11-14(22)19-8-4-13(5-9-19)16(24)20-6-2-3-7-20/h10,13H,2-9,11H2,1H3,(H,18,23,25)
• InChIKey: STVGALDGYXEKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9983679
• LogD (pH = 7.4): -0.9994276
• Log P: -0.998354
• 摩尔折射率: 90.4618 cm^3
• 极化性: 34.549824 Å^3
• 极化表面积: 90.03 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: -0.35
• LOG S: -2.75
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3