1-(4-aminopyrimidin-2-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 557625
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(nc(ccn1)N)N1CC(CN(C(=O)c2cscc2)CC1)C(=O)O
• Canonical SMILES: Nc1ccnc(n1)N1CCN(CC(C1)C(=O)O)C(=O)c1ccsc1
• InChI: InChI=1S/C15H17N5O3S/c16-12-1-3-17-15(18-12)20-5-4-19(7-11(8-20)14(22)23)13(21)10-2-6-24-9-10/h1-3,6,9,11H,4-5,7-8H2,(H,22,23)(H2,16,17,18)
• InChIKey: GWKZYABKIHEKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopyrimidin-2-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(4-aminopyrimidin-2-yl)-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(4-aminopyrimidin-2-yl)-4-(3-thienylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0920577
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7050902
• LogD (pH = 7.4): -1.1409954
• Log P: -0.7318372
• 摩尔折射率: 91.0493 cm^3
• 极化性: 32.8903 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.59
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3