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

• ChemBase编号: 698975
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(C(=O)NCCNc2ncccc2C)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCNc1ncccc1C
• InChI: InChI=1S/C18H18N6O/c1-13-3-2-6-20-16(13)21-9-10-22-18(25)15-11-23-17(24-12-15)14-4-7-19-8-5-14/h2-8,11-12H,9-10H2,1H3,(H,20,21)(H,22,25)
• InChIKey: IYLYPSWNOUJUKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.126222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.076899014
• LogD (pH = 7.4): 1.2485046
• Log P: 1.4213098
• 摩尔折射率: 107.4322 cm^3
• 极化性: 36.04015 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.5
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6