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

• ChemBase编号: 384089
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)c1cnc(nc1)Nc1ccccc1)C)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H24N6O/c1-14-18(15(2)25-24-14)10-7-11-26(3)19(27)16-12-21-20(22-13-16)23-17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: TVXHKDUCISGBOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.813222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5558078
• LogD (pH = 7.4): 2.559213
• Log P: 2.5592582
• 摩尔折射率: 107.4235 cm^3
• 极化性: 39.398914 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7