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

• ChemBase编号: 660004
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(N(C)C)ccc(CN2CCN(Cc3ncccc3)CCC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C19H27N5/c1-22(2)19-8-7-17(14-21-19)15-23-10-5-11-24(13-12-23)16-18-6-3-4-9-20-18/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3
• InChIKey: YZUFAAVRLZDODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-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): -0.9448368
• LogD (pH = 7.4): 0.8786783
• Log P: 1.8948234
• 摩尔折射率: 100.0349 cm^3
• 极化性: 38.177685 Å^3
• 极化表面积: 35.5 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: 0.85
• LOG S: 0.01
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5