N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 406122
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: C(=O)(N(Cc1cnc(nc1)N)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1cc[nH]n1)Cc1cnc(nc1)N
• InChI: InChI=1S/C16H16N6O/c1-22(10-11-8-18-16(17)19-9-11)15(23)13-4-2-12(3-5-13)14-6-7-20-21-14/h2-9H,10H2,1H3,(H,20,21)(H2,17,18,19)
• InChIKey: WYFDWBOUKAJHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.752728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2567834
• LogD (pH = 7.4): 1.2592887
• Log P: 1.2593207
• 摩尔折射率: 89.3047 cm^3
• 极化性: 33.5376 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.48
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4