N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 625589
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1cnc(nc1)N)C)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H23N7O2/c1-14-23-26(19(28)25(14)9-8-15-6-4-3-5-7-15)13-17(27)24(2)12-16-10-21-18(20)22-11-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: OPERDDJWKNELFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.522835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66745436
• LogD (pH = 7.4): 0.6698135
• Log P: 0.6698437
• 摩尔折射率: 105.9501 cm^3
• 极化性: 39.427322 Å^3
• 极化表面积: 108.02 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: -1.21
• LOG S: -2.26
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 7