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

• ChemBase编号: 793209
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c1(nc(ccn1)NC)N1CC(CN(C(=O)c2ncc[nH]2)CC1)C(=O)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)C(=O)O)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C15H19N7O3/c1-16-11-2-3-19-15(20-11)22-7-6-21(8-10(9-22)14(24)25)13(23)12-17-4-5-18-12/h2-5,10H,6-9H2,1H3,(H,17,18)(H,24,25)(H,16,19,20)
• InChIKey: NXZRLXAVPKVUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.815411
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.9449061
• LogD (pH = 7.4): -2.428759
• Log P: -1.9332669
• 摩尔折射率: 91.8689 cm^3
• 极化性: 32.895847 Å^3
• 极化表面积: 127.34 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: 3
• Log P: 0.33
• LOG S: -3.31
• 极化表面积: 127.34 Å^2
• 可自由旋转的化学键: 4