1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 490230
• 分子式: C14H23N9O2
• 平均质量: 349.39152
• 单一同位素质量: 349.19747102
• SMILES: n1c(N2CC(CN(Cc3nn[nH]c3)CC2)O)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCN(CC(C1)O)Cc1c[nH]nn1
• InChI: InChI=1S/C14H23N9O2/c15-14-18-12(16-1-4-24)5-13(19-14)23-3-2-22(8-11(25)9-23)7-10-6-17-21-20-10/h5-6,11,24-25H,1-4,7-9H2,(H,17,20,21)(H3,15,16,18,19)
• InChIKey: NHPJMZNFFYDBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.823789
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -3.1825874
• LogD (pH = 7.4): -1.21934
• Log P: -1.0747316
• 摩尔折射率: 97.0578 cm^3
• 极化性: 34.355137 Å^3
• 极化表面积: 152.34 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: 5
• Log P: -0.43
• LOG S: -1.68
• 极化表面积: 152.34 Å^2
• 可自由旋转的化学键: 6