6-[(1H-indol-6-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 390853
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2cc3[nH]ccc3cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccc2c(c1)[nH]cc2)NCCCc1ccccn1
• InChI: InChI=1S/C23H23N5O/c29-23(26-12-3-5-20-4-1-2-11-24-20)19-8-9-22(28-16-19)27-15-17-6-7-18-10-13-25-21(18)14-17/h1-2,4,6-11,13-14,16,25H,3,5,12,15H2,(H,26,29)(H,27,28)
• InChIKey: MIQHRYPJCYTGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1H-indol-6-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1H-indol-6-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(1H-indol-6-ylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.62593
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6668944
• LogD (pH = 7.4): 2.8319192
• Log P: 2.834307
• 摩尔折射率: 115.4705 cm^3
• 极化性: 44.27862 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 3.37
• LOG S: -3.59
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8