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

• ChemBase编号: 626353
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n12c(nnc1CCN(Cc1nc(ncc1)C(C)C)CC2)Cc1cnccc1
• Canonical SMILES: CC(c1nccc(n1)CN1CCc2n(CC1)c(nn2)Cc1cccnc1)C
• InChI: InChI=1S/C20H25N7/c1-15(2)20-22-8-5-17(23-20)14-26-9-6-18-24-25-19(27(18)11-10-26)12-16-4-3-7-21-13-16/h3-5,7-8,13,15H,6,9-12,14H2,1-2H3
• InChIKey: GQEABRRHGYNFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyrimidine
• 别名: 7-[(2-isopropyl-4-pyrimidinyl)methyl]-3-(3-pyridinylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5306202
• LogD (pH = 7.4): 1.2185847
• Log P: 1.5192608
• 摩尔折射率: 106.312 cm^3
• 极化性: 39.815197 Å^3
• 极化表面积: 72.62 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -0.83
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5