1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase编号: 556267
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: N1(c2cc(ncn2)NCCO)CC(CN(CC1)CCc1c[nH]nc1)O
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC(C1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C16H25N7O2/c24-6-2-17-15-7-16(19-12-18-15)23-5-4-22(10-14(25)11-23)3-1-13-8-20-21-9-13/h7-9,12,14,24-25H,1-6,10-11H2,(H,20,21)(H,17,18,19)
• InChIKey: USFVMDMZUZWNKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428479
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.7992628
• LogD (pH = 7.4): -1.1786035
• Log P: -0.33652657
• 摩尔折射率: 99.3316 cm^3
• 极化性: 35.790966 Å^3
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.02
• LOG S: -2.02
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 7