2-tert-butyl-4-hydroxy-N-{3-[(pyridin-3-yl)amino]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 662781
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(c(C(=O)NCCCNc2cnccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c1-17(2,3)16-21-11-13(15(24)22-16)14(23)20-9-5-8-19-12-6-4-7-18-10-12/h4,6-7,10-11,19H,5,8-9H2,1-3H3,(H,20,23)(H,21,22,24)
• InChIKey: FASYMWOMSZYNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-{3-[(pyridin-3-yl)amino]propyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-ylamino)propyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[3-(pyridin-3-ylamino)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889583
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.218612
• LogD (pH = 7.4): 2.5244555
• Log P: 2.531081
• 摩尔折射率: 94.3099 cm^3
• 极化性: 34.65267 Å^3
• 极化表面积: 100.03 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: 5
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.94
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7