1-(2-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 429316
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCO2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O5/c1-12-8-23(19(26)21-18(12)25)10-17(24)22-6-2-3-14(9-22)20-13-4-5-15-16(7-13)28-11-27-15/h4-5,7-8,14,20H,2-3,6,9-11H2,1H3,(H,21,25,26)
• InChIKey: SXCBITQXGCRHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001408
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1682165
• LogD (pH = 7.4): 0.24348605
• Log P: 0.24562539
• 摩尔折射率: 100.1842 cm^3
• 极化性: 38.061092 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 1.1
• LOG S: -2.96
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 4