N-(2,3-dihydro-1H-inden-2-yl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 528900
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H18N4O/c25-19(23-18-10-14-6-4-5-7-15(14)11-18)16-12-21-20(22-13-16)24-17-8-2-1-3-9-17/h1-9,12-13,18H,10-11H2,(H,23,25)(H,21,22,24)
• InChIKey: SPZUYKNORBXFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2,3-dihydro-1H-inden-2-yl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.768454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3555481
• LogD (pH = 7.4): 3.3555517
• Log P: 3.3555536
• 摩尔折射率: 97.477 cm^3
• 极化性: 36.49323 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.07
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4