N,N-dimethyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

• ChemBase编号: 475337
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(nccc1)CC1OCCCN(C1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C17H25N5O/c1-20(2)17-6-5-15(11-18-17)12-21-8-4-10-23-16(13-21)14-22-9-3-7-19-22/h3,5-7,9,11,16H,4,8,10,12-14H2,1-2H3
• InChIKey: OWWOQHUJCDHVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8965975
• LogD (pH = 7.4): 0.8787964
• Log P: 1.5302788
• 摩尔折射率: 103.7884 cm^3
• 极化性: 34.950592 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.0
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5