1-(3-{[4-(4-methylphenyl)-5-(1H-pyrazol-3-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 448370
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(nc(nc1)NCCCN1C(=O)CCC1)c1ccc(cc1)C)c1n[nH]cc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCCN2CCCC2=O)ncc1c1n[nH]cc1
• InChI: InChI=1S/C21H24N6O/c1-15-5-7-16(8-6-15)20-17(18-9-11-24-26-18)14-23-21(25-20)22-10-3-13-27-12-2-4-19(27)28/h5-9,11,14H,2-4,10,12-13H2,1H3,(H,24,26)(H,22,23,25)
• InChIKey: ZHMFIYHIJSCDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(4-methylphenyl)-5-(1H-pyrazol-3-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[4-(4-methylphenyl)-5-(1H-pyrazol-3-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-(3-{[4-(4-methylphenyl)-5-(1H-pyrazol-3-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.497645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6147456
• LogD (pH = 7.4): 2.6175225
• Log P: 2.617558
• 摩尔折射率: 111.1701 cm^3
• 极化性: 43.550156 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: 2.94
• LOG S: -4.46
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7