ethyl 2-{methyl[5-({[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)pyrimidin-2-yl]amino}acetate

• ChemBase编号: 705107
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(ncc(cn1)CNC(c1ncn[nH]1)C)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CNC(c1ncn[nH]1)C)C
• InChI: InChI=1S/C14H21N7O2/c1-4-23-12(22)8-21(3)14-16-6-11(7-17-14)5-15-10(2)13-18-9-19-20-13/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,18,19,20)
• InChIKey: XLTNURCHUVBFSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.239609
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6234033
• LogD (pH = 7.4): 0.25692055
• Log P: 0.23076205
• 摩尔折射率: 87.2422 cm^3
• 极化性: 32.269547 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.68
• LOG S: -1.25
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 9