5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 780726
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nnc1CCN(C(=O)c1cnc(nc1)C(C)C)CC2)c1ccccc1
• Canonical SMILES: CC(c1ncc(cn1)C(=O)N1CCn2c(CC1)nnc2c1ccccc1)C
• InChI: InChI=1S/C20H22N6O/c1-14(2)18-21-12-16(13-22-18)20(27)25-9-8-17-23-24-19(26(17)11-10-25)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3
• InChIKey: QCGLTHMFUAZIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-5-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyrimidine
• 别名: 7-[(2-isopropylpyrimidin-5-yl)carbonyl]-3-phenyl-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): 1.9478524
• LogD (pH = 7.4): 1.9480033
• Log P: 1.9480052
• 摩尔折射率: 115.2592 cm^3
• 极化性: 39.25634 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.69
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3