[3-(1H-imidazol-1-yl)propyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 446143
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1c(nccc1CN(Cc1cnccc1)CCCn1cncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)CN(Cc1cccnc1)CCCn1ccnc1)C
• InChI: InChI=1S/C20H26N6/c1-17(2)20-23-8-6-19(24-20)15-26(14-18-5-3-7-21-13-18)11-4-10-25-12-9-22-16-25/h3,5-9,12-13,16-17H,4,10-11,14-15H2,1-2H3
• InChIKey: ZSUGXFOORDSFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl][(2-isopropylpyrimidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25468677
• LogD (pH = 7.4): 2.064256
• Log P: 2.2410998
• 摩尔折射率: 103.8302 cm^3
• 极化性: 39.742256 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -0.7
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 9