N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 416018
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc(c2ccccc2)ccn1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-18(16(2)26(3)25-15)9-10-21(27)23-14-12-20-22-13-11-19(24-20)17-7-5-4-6-8-17/h4-8,11,13H,9-10,12,14H2,1-3H3,(H,23,27)
• InChIKey: BCOWBOZVZNLWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.526331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.681191
• LogD (pH = 7.4): 2.683728
• Log P: 2.6837604
• 摩尔折射率: 117.5813 cm^3
• 极化性: 41.600555 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.46
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7