3-{[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase编号: 493128
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(ccn1)N)N1CC(CN(Cc2cc(C(=O)O)ccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c18-15-4-5-19-17(20-15)22-7-6-21(10-14(23)11-22)9-12-2-1-3-13(8-12)16(24)25/h1-5,8,14,23H,6-7,9-11H2,(H,24,25)(H2,18,19,20)
• InChIKey: VQBNGPPQBHVVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 3-{[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5583963
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.2141669
• LogD (pH = 7.4): -1.529883
• Log P: -1.5235213
• 摩尔折射率: 95.9922 cm^3
• 极化性: 35.232098 Å^3
• 极化表面积: 115.81 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: 1.67
• LOG S: -3.13
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4