5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-(propylsulfanyl)pyrimidine

• ChemBase编号: 457496
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c12n(cnc2)CCCN(C1)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H21N5S/c1-2-6-21-15-17-7-13(8-18-15)10-19-4-3-5-20-12-16-9-14(20)11-19/h7-9,12H,2-6,10-11H2,1H3
• InChIKey: HYSZUTKRVFCELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-(propylsulfanyl)pyrimidine
• IUPAC传统名: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-(propylsulfanyl)pyrimidine
• 别名: 8-{[2-(propylthio)pyrimidin-5-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50819594
• LogD (pH = 7.4): 1.374044
• Log P: 1.7118028
• 摩尔折射率: 88.5297 cm^3
• 极化性: 33.465714 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.28
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5