N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 561318
• 分子式: C11H15N7O3S
• 平均质量: 325.3469
• 单一同位素质量: 325.09570838
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H15N7O3S/c1-7-5-18(10(21)13-9(7)20)6-8(19)12-3-4-22-11-14-15-16-17(11)2/h5H,3-4,6H2,1-2H3,(H,12,19)(H,13,20,21)
• InChIKey: VXSMIWNLTVMDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.00141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1073928
• LogD (pH = 7.4): -1.1084528
• Log P: -1.1073792
• 摩尔折射率: 92.0276 cm^3
• 极化性: 29.686668 Å^3
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.84
• 极化表面积: 127.56 Å^2
• 可自由旋转的化学键: 6