2-(phenylamino)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 632837
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H22N6O/c1-13-14(2)24-25(15(13)3)10-9-20-18(26)16-11-21-19(22-12-16)23-17-7-5-4-6-8-17/h4-8,11-12H,9-10H2,1-3H3,(H,20,26)(H,21,22,23)
• InChIKey: VCTMXNXAOQJBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[2-(trimethylpyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.753415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3140404
• LogD (pH = 7.4): 2.316662
• Log P: 2.3166974
• 摩尔折射率: 112.9044 cm^3
• 极化性: 37.48377 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6