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

• ChemBase编号: 569454
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(c(C(=O)NCCNc2ncccc2C)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCCNc1ncccc1C
• InChI: InChI=1S/C18H18N6O2/c1-12-5-4-8-20-15(12)21-9-10-22-17(25)13-11-23-16(24-18(13)26)14-6-2-3-7-19-14/h2-8,11H,9-10H2,1H3,(H,20,21)(H,22,25)(H,23,24,26)
• InChIKey: LHLVALGNPDCYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6247425
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.462781
• LogD (pH = 7.4): 2.630258
• Log P: 2.8053474
• 摩尔折射率: 109.3546 cm^3
• 极化性: 36.668823 Å^3
• 极化表面积: 112.92 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: 6
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.06
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 6