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

• ChemBase编号: 773473
• 分子式: C17H27N7S
• 平均质量: 361.50818
• 单一同位素质量: 361.2048649
• SMILES: n12c(nnc1CCN(c1nc(nc(c1)N)SCCCC)CC2)C(C)C
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H27N7S/c1-4-5-10-25-17-19-13(18)11-15(20-17)23-7-6-14-21-22-16(12(2)3)24(14)9-8-23/h11-12H,4-10H2,1-3H3,(H2,18,19,20)
• InChIKey: NFACQTOGHOKSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidin-4-amine
• 别名: 2-(butylthio)-6-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7189175
• LogD (pH = 7.4): 3.0633965
• Log P: 3.419361
• 摩尔折射率: 107.4858 cm^3
• 极化性: 38.717712 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.4
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 6