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

• ChemBase编号: 515039
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C15H22N4O3/c1-17-10-12(13(20)16-15(17)22)14(21)19-8-5-11(9-19)18-6-3-2-4-7-18/h10-11H,2-9H2,1H3,(H,16,20,22)
• InChIKey: PDTQRJZKVFCNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-[(3-piperidin-1-ylpyrrolidin-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.19004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6616917
• LogD (pH = 7.4): -1.990687
• Log P: -1.098063
• 摩尔折射率: 81.2836 cm^3
• 极化性: 31.139132 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.74
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 2