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

• ChemBase编号: 847151
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C19H22N6O/c1-13-8-14(2)25(23-13)12-15-4-6-17(7-5-15)18(26)24(3)11-16-9-21-19(20)22-10-16/h4-10H,11-12H2,1-3H3,(H2,20,21,22)
• InChIKey: PWGQGUXBOGZQRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.58003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4001688
• LogD (pH = 7.4): 1.4052606
• Log P: 1.4053258
• 摩尔折射率: 114.1103 cm^3
• 极化性: 37.473763 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 0.25
• LOG S: -3.28
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5