3-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 771328
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1c(N2CC(CN(c3c(C#N)nccn3)CC2)O)cc(nc1N)C
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H18N8O/c1-10-6-13(21-15(17)20-10)22-4-5-23(9-11(24)8-22)14-12(7-16)18-2-3-19-14/h2-3,6,11,24H,4-5,8-9H2,1H3,(H2,17,20,21)
• InChIKey: WKYDNSMSPFEEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• 别名: 3-[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.481581
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.5930605
• LogD (pH = 7.4): -0.43895507
• Log P: 0.24243112
• 摩尔折射率: 90.5627 cm^3
• 极化性: 32.524002 Å^3
• 极化表面积: 128.08 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.04
• 极化表面积: 128.08 Å^2
• 可自由旋转的化学键: 2