3-{[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 656506
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(N2CC(CN(Cc3cc(C#N)ccc3)CC2)O)cc(nc1N)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC(C1)O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H22N6O/c1-13-7-17(22-18(20)21-13)24-6-5-23(11-16(25)12-24)10-15-4-2-3-14(8-15)9-19/h2-4,7-8,16,25H,5-6,10-12H2,1H3,(H2,20,21,22)
• InChIKey: KCDPSJIHRRADLH-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]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(2-amino-6-methylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.49767
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4307673
• LogD (pH = 7.4): 0.4057888
• Log P: 1.530821
• 摩尔折射率: 99.0491 cm^3
• 极化性: 36.4677 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.56
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 3