{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 395272
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n12c(nnc1CCC2)CNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: N(Cc1nnc2n1CCC2)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N6/c1-2-5-17-10-18(8-7-16(17)4-1)21-23-12-15(13-24-21)11-22-14-20-26-25-19-6-3-9-27(19)20/h1-2,4-5,7-8,10,12-13,22H,3,6,9,11,14H2
• InChIKey: WPUNWLWAQQWLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: (6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl){[2-(2-naphthyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1579621
• LogD (pH = 7.4): 2.15017
• Log P: 2.202218
• 摩尔折射率: 117.1749 cm^3
• 极化性: 41.736786 Å^3
• 极化表面积: 68.52 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.13
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5