5,6-dimethyl-2-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 676282
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(nc(c(c1)C)C)c1cc(CN2CCOCC2)ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc(C)c(nc1c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H23N3O2/c1-13-10-17(19(20)23)18(21-14(13)2)16-5-3-4-15(11-16)12-22-6-8-24-9-7-22/h3-5,10-11H,6-9,12H2,1-2H3,(H2,20,23)
• InChIKey: WMYYKDRKBXPTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-[3-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-[3-(morpholin-4-ylmethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.5351095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52173483
• LogD (pH = 7.4): 1.8753256
• Log P: 2.0069773
• 摩尔折射率: 94.9936 cm^3
• 极化性: 37.44956 Å^3
• 极化表面积: 68.45 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: 1.37
• LOG S: -2.74
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4