6-methyl-2-{[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}pyridine-3-carbonitrile

• ChemBase编号: 478175
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(c(C#N)ccc(n1)C)NCC1CN(CCOC1)C
• Canonical SMILES: N#Cc1ccc(nc1NCC1COCCN(C1)C)C
• InChI: InChI=1S/C14H20N4O/c1-11-3-4-13(7-15)14(17-11)16-8-12-9-18(2)5-6-19-10-12/h3-4,12H,5-6,8-10H2,1-2H3,(H,16,17)
• InChIKey: IYQZZKZQJIFWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.558163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9344952
• LogD (pH = 7.4): -0.15683854
• Log P: 0.6642053
• 摩尔折射率: 76.3725 cm^3
• 极化性: 28.548601 Å^3
• 极化表面积: 61.18 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.23
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 3