5-methyl-1-{2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 692844
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O3/c1-11-7-19(16(23)17-15(11)22)10-14(21)18-8-13(9-18)20-6-4-3-5-12(20)2/h7,12-13H,3-6,8-10H2,1-2H3,(H,17,22,23)
• InChIKey: AGTHVQXZYLLNPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.006028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4318607
• LogD (pH = 7.4): -0.66650903
• Log P: -0.0288748
• 摩尔折射率: 85.2044 cm^3
• 极化性: 32.970894 Å^3
• 极化表面积: 72.96 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: 0.53
• LOG S: -1.99
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3