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

• ChemBase编号: 858881
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(c(C(=O)NCCCNc2cnccc2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-14-5-7-15(8-6-14)18-24-13-17(20(27)25-18)19(26)23-11-3-10-22-16-4-2-9-21-12-16/h2,4-9,12-13,22H,3,10-11H2,1H3,(H,23,26)(H,24,25,27)
• InChIKey: HZSRNJDLEIGMHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.797721
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.786207
• LogD (pH = 7.4): 3.0920112
• Log P: 3.098682
• 摩尔折射率: 116.4354 cm^3
• 极化性: 39.383247 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: 1.5
• LOG S: -3.13
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7