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

• ChemBase编号: 571443
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1c(NCC2CN(CCOC2)C)cccc1C#N
• Canonical SMILES: N#Cc1cccc(n1)NCC1COCCN(C1)C
• InChI: InChI=1S/C13H18N4O/c1-17-5-6-18-10-11(9-17)8-15-13-4-2-3-12(7-14)16-13/h2-4,11H,5-6,8-10H2,1H3,(H,15,16)
• InChIKey: MMSJFCNGVWPLPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7365547
• LogD (pH = 7.4): 0.0377352
• Log P: 0.9186855
• 摩尔折射率: 71.409 cm^3
• 极化性: 26.78879 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: 2.07
• LOG S: -2.02
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 3