1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 546272
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: n12c(nnc1CCN(C(=O)CN1CCN(c3ncccn3)CC1)CC2)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H28N8O/c1-15(2)18-23-22-16-4-7-25(12-13-27(16)18)17(28)14-24-8-10-26(11-9-24)19-20-5-3-6-21-19/h3,5-6,15H,4,7-14H2,1-2H3
• InChIKey: BFSACUQSTFODHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 3-isopropyl-7-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.44872382
• LogD (pH = 7.4): 0.15929404
• Log P: 0.17654634
• 摩尔折射率: 109.227 cm^3
• 极化性: 40.374405 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.89
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4