4-cyclobutyl-6-methyl-2-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine

• ChemBase编号: 557632
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(nnc1C)CCN(c1nc(cc(n1)C)C1CCC1)CC2
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C16H22N6/c1-11-10-14(13-4-3-5-13)18-16(17-11)21-7-6-15-20-19-12(2)22(15)9-8-21/h10,13H,3-9H2,1-2H3
• InChIKey: OCTKQSQDGYCMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-2-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine
• IUPAC传统名: 4-cyclobutyl-6-methyl-2-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine
• 别名: 7-(4-cyclobutyl-6-methylpyrimidin-2-yl)-3-methyl-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): 1.3956654
• LogD (pH = 7.4): 1.4538262
• Log P: 1.454617
• 摩尔折射率: 87.4585 cm^3
• 极化性: 31.782616 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.19
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2