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

• ChemBase编号: 753626
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(c(C(=O)NCCCNc2cnccc2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCCNc1cccnc1
• InChI: InChI=1S/C18H18N6O2/c25-17(22-10-4-9-20-13-5-3-7-19-11-13)14-12-23-16(24-18(14)26)15-6-1-2-8-21-15/h1-3,5-8,11-12,20H,4,9-10H2,(H,22,25)(H,23,24,26)
• InChIKey: RYDBJGGFBCQRCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.622969
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4396995
• LogD (pH = 7.4): 1.7454336
• Log P: 1.752221
• 摩尔折射率: 108.8653 cm^3
• 极化性: 36.74445 Å^3
• 极化表面积: 112.92 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: 6
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.03
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 7