3-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyridin-2-amine

• ChemBase编号: 379405
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(nccc1)N)CC2
• Canonical SMILES: Nc1ncccc1CN1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C20H24N6/c21-20-17(7-4-11-22-20)15-25-12-10-19-24-23-18(26(19)14-13-25)9-8-16-5-2-1-3-6-16/h1-7,11H,8-10,12-15H2,(H2,21,22)
• InChIKey: PIOTWEYCCXWOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyridin-2-amine
• 别名: 3-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2786465
• LogD (pH = 7.4): 1.4443383
• Log P: 1.8723567
• 摩尔折射率: 105.959 cm^3
• 极化性: 39.06638 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 1.66
• LOG S: -2.15
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5