[2-(azepan-1-yl)ethyl](ethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 316419
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(c(CN(CCN2CCCCCC2)CC)ccc1)c1ncccn1
• Canonical SMILES: CCN(Cc1cccn1c1ncccn1)CCN1CCCCCC1
• InChI: InChI=1S/C19H29N5/c1-2-22(15-16-23-12-5-3-4-6-13-23)17-18-9-7-14-24(18)19-20-10-8-11-21-19/h7-11,14H,2-6,12-13,15-17H2,1H3
• InChIKey: OVFJPONHZILHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](ethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](ethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-azepan-1-ylethyl)ethyl[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47959164
• LogD (pH = 7.4): 0.8092087
• Log P: 3.2218254
• 摩尔折射率: 110.3516 cm^3
• 极化性: 38.452343 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.57
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7