N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(pyrimidin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 848978
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cncnc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cncnc1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H22N6O/c1-14(2)18-22-7-9-25(18)8-3-6-23-19(26)15-4-5-17(24-12-15)16-10-20-13-21-11-16/h4-5,7,9-14H,3,6,8H2,1-2H3,(H,23,26)
• InChIKey: RZKWIIQWNIJWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(pyrimidin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(pyrimidin-5-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-pyrimidin-5-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.817272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3012385
• LogD (pH = 7.4): 1.1147548
• Log P: 1.2729286
• 摩尔折射率: 99.7527 cm^3
• 极化性: 38.810684 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.5
• LOG S: -2.18
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7