2-amino-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 718459
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)c1c(nc(nc1)N)C)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C17H18N6O/c1-11-14(9-19-17(18)21-11)16(24)23(2)10-13-8-20-22-15(13)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,20,22)(H2,18,19,21)
• InChIKey: IAJSRGWTKAAOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-amino-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3885695
• LogD (pH = 7.4): 1.3906641
• Log P: 1.3906909
• 摩尔折射率: 93.8962 cm^3
• 极化性: 35.30538 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
• Acid pKa: 14.457906

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.22
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4