2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 751777
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: N1(c2c(C#N)cccn2)CC(CN(c2cc(ncn2)N)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)c1ncnc(c1)N
• InChI: InChI=1S/C15H17N7O/c16-7-11-2-1-3-18-15(11)22-5-4-21(8-12(23)9-22)14-6-13(17)19-10-20-14/h1-3,6,10,12,23H,4-5,8-9H2,(H2,17,19,20)
• InChIKey: VNNOKTICNPIQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.482924
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6587005
• LogD (pH = 7.4): 0.65480196
• Log P: 0.85855454
• 摩尔折射率: 88.8676 cm^3
• 极化性: 31.615541 Å^3
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -1.39
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 2