1-[4-(methylamino)pyrimidin-2-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 348353
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1(nc(ccn1)NC)N1CC(C(=O)O)CN(CCn2ncnc2)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)C(=O)O)CCn1ncnc1
• InChI: InChI=1S/C15H22N8O2/c1-16-13-2-3-18-15(20-13)22-6-4-21(8-12(9-22)14(24)25)5-7-23-11-17-10-19-23/h2-3,10-12H,4-9H2,1H3,(H,24,25)(H,16,18,20)
• InChIKey: VFKMOJVKLXXZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)pyrimidin-2-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[4-(methylamino)pyrimidin-2-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[4-(methylamino)pyrimidin-2-yl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9344945
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.2740068
• LogD (pH = 7.4): -2.7826326
• Log P: -2.7812436
• 摩尔折射率: 106.6617 cm^3
• 极化性: 34.234745 Å^3
• 极化表面积: 112.3 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: 7
• 质子供体: 2
• Log P: 0.79
• LOG S: -4.47
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 6