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

• ChemBase编号: 572358
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1cnc(nc1)c1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccc1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19N5O/c1-12-16(13(2)23-22-12)8-9-19-18(24)15-10-20-17(21-11-15)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,24)(H,22,23)
• InChIKey: ILTBDMVYSFWKCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.15858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0724587
• LogD (pH = 7.4): 2.0758114
• Log P: 2.075855
• 摩尔折射率: 104.9047 cm^3
• 极化性: 35.25748 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: 1.83
• LOG S: -3.1
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5