1-(4-methyl-2-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 773936
• 分子式: C10H13N7O
• 平均质量: 247.25652
• 单一同位素质量: 247.11815807
• SMILES: c1(nnn[nH]1)C(Nc1nc(c(cn1)C(=O)C)C)C
• Canonical SMILES: CC(c1nnn[nH]1)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C10H13N7O/c1-5-8(7(3)18)4-11-10(12-5)13-6(2)9-14-16-17-15-9/h4,6H,1-3H3,(H,11,12,13)(H,14,15,16,17)
• InChIKey: JZKJZJIHGLTGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[1-(1H-tetrazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 4.0545745
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.727465
• LogD (pH = 7.4): -2.0916355
• Log P: -0.78665984
• 摩尔折射率: 68.5505 cm^3
• 极化性: 23.623121 Å^3
• 极化表面积: 109.34 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: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -1.38
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 4