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

• ChemBase编号: 419915
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(ncc(C(=O)NCCCNc2ncc(cc2)C)cn1)c1cnccc1
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H20N6O/c1-14-5-6-17(23-10-14)21-8-3-9-22-19(26)16-12-24-18(25-13-16)15-4-2-7-20-11-15/h2,4-7,10-13H,3,8-9H2,1H3,(H,21,23)(H,22,26)
• InChIKey: IGRPJNGTHPGFNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18493448
• LogD (pH = 7.4): 1.345312
• Log P: 1.4943653
• 摩尔折射率: 112.2976 cm^3
• 极化性: 37.88208 Å^3
• 极化表面积: 92.69 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: 2
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7