N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 503946
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnc(nc2)Nc2ccccc2)CC1
• InChI: InChI=1S/C21H24N6O/c1-15-10-16(2)27(26-15)14-21(8-9-21)13-24-19(28)17-11-22-20(23-12-17)25-18-6-4-3-5-7-18/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,24,28)(H,22,23,25)
• InChIKey: JTBMUUPWBMDORT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.756197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3681562
• LogD (pH = 7.4): 2.371145
• Log P: 2.371185
• 摩尔折射率: 119.6857 cm^3
• 极化性: 40.51437 Å^3
• 极化表面积: 84.73 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: 2.1
• LOG S: -3.74
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7