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

• ChemBase编号: 460483
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)N(CCCn2nc(cc2C)C)C)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H23N5O/c1-11-9-12(2)21(19-11)8-6-7-20(5)16(22)15-10-17-14(4)18-13(15)3/h9-10H,6-8H2,1-5H3
• InChIKey: NGUJZRLSLMNNFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56874627
• LogD (pH = 7.4): 0.5720178
• Log P: 0.57205963
• 摩尔折射率: 98.409 cm^3
• 极化性: 32.20704 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.56
• LOG S: -1.88
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5