N-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}adamantan-1-yl)(methylsulfanyl)formamide

• ChemBase编号: 656927
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C12(C(=O)N3Cc4n(cnc4)CC3)CC3(NC(=O)SC)CC(C2)CC(C1)C3
• Canonical SMILES: CSC(=O)NC12CC3CC(C1)CC(C2)(C3)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H26N4O2S/c1-26-17(25)21-19-7-13-4-14(8-19)6-18(5-13,11-19)16(24)22-2-3-23-12-20-9-15(23)10-22/h9,12-14H,2-8,10-11H2,1H3,(H,21,25)
• InChIKey: YXZYYLFEDWNODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}adamantan-1-yl)(methylsulfanyl)formamide
• IUPAC传统名: N-(3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}adamantan-1-yl)methylsulfanylformamide
• 别名: S-methyl [3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-1-adamantyl]thiocarbamate

理论计算性质

JChem

• Acid pKa: 15.980867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8958818
• LogD (pH = 7.4): 1.3372046
• Log P: 1.3690194
• 摩尔折射率: 101.0792 cm^3
• 极化性: 39.235992 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3