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

• ChemBase编号: 585983
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(C(=O)NCCCNc2cnccc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCNc1cccnc1
• InChI: InChI=1S/C18H18N6O/c25-18(22-8-2-7-21-16-3-1-6-20-13-16)15-11-23-17(24-12-15)14-4-9-19-10-5-14/h1,3-6,9-13,21H,2,7-8H2,(H,22,25)
• InChIKey: LGTYHJXKJFXXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.143303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.053786226
• LogD (pH = 7.4): 0.36172286
• Log P: 0.36818328
• 摩尔折射率: 106.9429 cm^3
• 极化性: 36.11681 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: -0.56
• LOG S: -2.47
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7