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

• ChemBase编号: 776674
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2c3c(CC2)cccc3)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCc2c1cccc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C24H29N5O/c1-17(2)23-25-13-15-29(23)14-5-12-26-24(30)19-9-11-22(27-16-19)28-21-10-8-18-6-3-4-7-20(18)21/h3-4,6-7,9,11,13,15-17,21H,5,8,10,12,14H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: KLMZIOIMGZMVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,3-dihydro-1H-inden-1-yl)amino]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1H-inden-1-ylamino)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(2,3-dihydro-1H-inden-1-ylamino)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.628093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4150116
• LogD (pH = 7.4): 3.3394907
• Log P: 3.4992962
• 摩尔折射率: 121.0249 cm^3
• 极化性: 45.090824 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.54
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8