[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 660903
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: n1nc2c(n1CCNCc1cnc(nc1)c1cc3c(cc1)cccc3)cccc2
• Canonical SMILES: N(Cc1cnc(nc1)c1ccc2c(c1)cccc2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C23H20N6/c1-2-6-19-13-20(10-9-18(19)5-1)23-25-15-17(16-26-23)14-24-11-12-29-22-8-4-3-7-21(22)27-28-29/h1-10,13,15-16,24H,11-12,14H2
• InChIKey: SVMJBHHGPQYWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-1,2,3-benzotriazol-1-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [2-(1,2,3-benzotriazol-1-yl)ethyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 2-(1H-1,2,3-benzotriazol-1-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• LogD (pH = 7.4): 2.9689076
• Log P: 4.0394635
• 摩尔折射率: 135.1367 cm^3
• 极化性: 46.467182 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2406648

Provided by Chembridge

• Log P: 3.57
• LOG S: -5.13
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1