4-(2,6-dimethylpyridin-3-yl)-2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine

• ChemBase编号: 459252
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n12c(nnc1CCN(c1nc(c3c(nc(cc3)C)C)ccn1)CC2)C(C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C20H25N7/c1-13(2)19-25-24-18-8-10-26(11-12-27(18)19)20-21-9-7-17(23-20)16-6-5-14(3)22-15(16)4/h5-7,9,13H,8,10-12H2,1-4H3
• InChIKey: UWJOCMJIDHSPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine
• 别名: 7-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-isopropyl-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): 1.799178
• LogD (pH = 7.4): 2.2777636
• Log P: 2.2891774
• 摩尔折射率: 107.267 cm^3
• 极化性: 40.713856 Å^3
• 极化表面积: 72.62 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: 2.7
• LOG S: -4.16
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3