4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrimidine

• ChemBase编号: 631328
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1ncncc1)CC2
• Canonical SMILES: O=C(c1ccncn1)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(16-8-10-20-14-21-16)24-11-9-18-23-22-17(25(18)13-12-24)7-6-15-4-2-1-3-5-15/h1-5,8,10,14H,6-7,9,11-13H2
• InChIKey: BUKHKMCVELEPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrimidine
• IUPAC传统名: 4-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyrimidine
• 别名: 3-(2-phenylethyl)-7-(pyrimidin-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1428998
• LogD (pH = 7.4): 1.1434264
• Log P: 1.1434332
• 摩尔折射率: 99.7234 cm^3
• 极化性: 36.677704 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4