N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 447722
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C13H17N5O/c1-4-12-14-6-10(7-15-12)13(19)16-8-11-5-9(2)17-18(11)3/h5-7H,4,8H2,1-3H3,(H,16,19)
• InChIKey: BQHYCATWLVGOLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.178018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36101505
• LogD (pH = 7.4): 0.3618638
• Log P: 0.3618753
• 摩尔折射率: 83.9337 cm^3
• 极化性: 26.770412 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.16
• LOG S: -2.54
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4