N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 417740
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1c(nc(nc1)C)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21N5O/c1-9-14(8-17-12(4)18-9)15(21)16-7-5-6-13-10(2)19-20-11(13)3/h8H,5-7H2,1-4H3,(H,16,21)(H,19,20)
• InChIKey: LCAJJJFQMCAPLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.600164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8497771
• LogD (pH = 7.4): 0.8534355
• Log P: 0.85348254
• 摩尔折射率: 83.3105 cm^3
• 极化性: 30.369068 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.23
• LOG S: -2.35
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5