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

• ChemBase编号: 835514
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(cc(cc1)CN1CC(CNC(=O)c2ccncc2)CC1)C(C)C
• Canonical SMILES: O=C(c1ccncc1)NCC1CCN(C1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)23-10-6-17(14-23)13-22-9-5-16(12-22)11-21-19(24)18-3-7-20-8-4-18/h3-4,6-8,10,14-16H,5,9,11-13H2,1-2H3,(H,21,24)
• InChIKey: TWANTXJGFNMWGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.170192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.380762
• LogD (pH = 7.4): 0.29404125
• Log P: 1.715701
• 摩尔折射率: 96.881 cm^3
• 极化性: 36.852013 Å^3
• 极化表面积: 50.16 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: 1.33
• LOG S: -2.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6