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

• ChemBase编号: 478562
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N6O3/c1-9-7-21(15(24)17-14(9)23)8-12(22)20-5-3-11(4-6-20)13-16-10(2)18-19-13/h7,11H,3-6,8H2,1-2H3,(H,16,18,19)(H,17,23,24)
• InChIKey: XCIYGUQRRAXRCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0812235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19266133
• LogD (pH = 7.4): -0.20118262
• Log P: -0.19243966
• 摩尔折射率: 86.6461 cm^3
• 极化性: 32.168888 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.09
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 3