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

• ChemBase编号: 586497
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2cc3c(nc2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cnc2c(c1)cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C24H23N5O/c30-24(26-13-5-8-21-7-3-4-12-25-21)20-10-11-23(29-17-20)28-16-18-14-19-6-1-2-9-22(19)27-15-18/h1-4,6-7,9-12,14-15,17H,5,8,13,16H2,(H,26,30)(H,28,29)
• InChIKey: VWHJTLWIRWGIBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.706519
• LogD (pH = 7.4): 2.8905635
• Log P: 2.8931997
• 摩尔折射率: 118.3053 cm^3
• 极化性: 45.694717 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.31
• LOG S: -3.62
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8