6-methyl-2-{[propyl(pyridin-3-ylmethyl)amino]methyl}pyridin-3-ol

• ChemBase编号: 550438
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(nc(ccc1O)C)CN(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1nc(C)ccc1O)Cc1cccnc1
• InChI: InChI=1S/C16H21N3O/c1-3-9-19(11-14-5-4-8-17-10-14)12-15-16(20)7-6-13(2)18-15/h4-8,10,20H,3,9,11-12H2,1-2H3
• InChIKey: QECNWWOSTBSSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[propyl(pyridin-3-ylmethyl)amino]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[propyl(pyridin-3-ylmethyl)amino]methyl}pyridin-3-ol
• 别名: 6-methyl-2-{[propyl(pyridin-3-ylmethyl)amino]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.409003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13813144
• LogD (pH = 7.4): 1.5143192
• Log P: 1.6886761
• 摩尔折射率: 80.2223 cm^3
• 极化性: 31.230738 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -1.04
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6