1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 591484
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: N1(c2cc(ncn2)N)CC(C(=O)O)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCN(CC(C1)C(=O)O)Cc1[nH]ccn1
• InChI: InChI=1S/C14H19N7O2/c15-11-5-13(19-9-18-11)21-4-3-20(6-10(7-21)14(22)23)8-12-16-1-2-17-12/h1-2,5,9-10H,3-4,6-8H2,(H,16,17)(H,22,23)(H2,15,18,19)
• InChIKey: GFEVHIYNTDWZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(6-aminopyrimidin-4-yl)-4-(1H-imidazol-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: -0.016039414
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.5564017
• LogD (pH = 7.4): -2.7538807
• Log P: -2.6853018
• 摩尔折射率: 86.2637 cm^3
• 极化性: 31.49364 Å^3
• 极化表面积: 124.26 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: -0.55
• LOG S: -4.42
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 4