1-(4-methyl-2-{[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 754315
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c(nc(nc1)NC(CCn1ncnc1)c1ccccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H20N6O/c1-13-16(14(2)25)10-20-18(22-13)23-17(15-6-4-3-5-7-15)8-9-24-12-19-11-21-24/h3-7,10-12,17H,8-9H2,1-2H3,(H,20,22,23)
• InChIKey: DRYWFDVZMJCOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.636507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.275588
• LogD (pH = 7.4): 1.2775532
• Log P: 1.2775785
• 摩尔折射率: 109.1711 cm^3
• 极化性: 35.74327 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7