6-(3-hydroxyazetidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 433327
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(c2ncc(C(=O)N(Cc3nc4c(cc3)cccc4)C)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H20N4O2/c1-23(11-16-8-6-14-4-2-3-5-18(14)22-16)20(26)15-7-9-19(21-10-15)24-12-17(25)13-24/h2-10,17,25H,11-13H2,1H3
• InChIKey: PZFVFFOXUZOZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxyazetidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxyazetidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-(3-hydroxyazetidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.76051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8349985
• LogD (pH = 7.4): 1.9166641
• Log P: 1.917807
• 摩尔折射率: 99.5202 cm^3
• 极化性: 38.705124 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.03
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4