N-(propan-2-yl)-2-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyridine-4-carboxamide

• ChemBase编号: 746266
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(cc(cc1)CN1CCN(c2cc(C(=O)NC(C)C)ccn2)CC1)C(C)C
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCN(CC1)Cc1ccn(c1)C(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)23-21(27)19-5-7-22-20(13-19)25-11-9-24(10-12-25)14-18-6-8-26(15-18)17(3)4/h5-8,13,15-17H,9-12,14H2,1-4H3,(H,23,27)
• InChIKey: YIWUANYOUKGYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-2-{4-[(1-isopropylpyrrol-3-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• 别名: N-isopropyl-2-{4-[(1-isopropyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.417854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0041025
• LogD (pH = 7.4): 2.6255932
• Log P: 2.95431
• 摩尔折射率: 111.2713 cm^3
• 极化性: 41.673943 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6