5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-phenylpyrimidin-2-amine

• ChemBase编号: 694491
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(N1C(C=CC1)CCCC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-2-3-10-17-11-7-12-23(17)18(24)15-13-20-19(21-14-15)22-16-8-5-4-6-9-16/h4-9,11,13-14,17H,2-3,10,12H2,1H3,(H,20,21,22)
• InChIKey: OEFYIPOQJZETFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-N-phenylpyrimidin-2-amine
• 别名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.803733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6503599
• LogD (pH = 7.4): 3.6503634
• Log P: 3.650365
• 摩尔折射率: 96.5207 cm^3
• 极化性: 35.867226 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6