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

• ChemBase编号: 853280
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2CCNC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CNCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H28N6O/c1-14(2)18-21-9-11-25(18)10-3-7-22-19(26)15-4-5-17(23-12-15)24-16-6-8-20-13-16/h4-5,9,11-12,14,16,20H,3,6-8,10,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: VALQCUBIRQUQFI-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-[(pyrrolidin-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(pyrrolidin-3-ylamino)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(pyrrolidin-3-ylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.633673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3911388
• LogD (pH = 7.4): -2.1203692
• Log P: 0.8143974
• 摩尔折射率: 104.1225 cm^3
• 极化性: 38.948143 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.97
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 8