4,6-dimethyl-2-{methyl[2-(morpholin-4-yl)propyl]amino}pyridine-3-carboxamide

• ChemBase编号: 586557
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(c(cc(n1)C)C)C(=O)N)N(CC(N1CCOCC1)C)C
• Canonical SMILES: Cc1cc(C)c(c(n1)N(CC(N1CCOCC1)C)C)C(=O)N
• InChI: InChI=1S/C16H26N4O2/c1-11-9-12(2)18-16(14(11)15(17)21)19(4)10-13(3)20-5-7-22-8-6-20/h9,13H,5-8,10H2,1-4H3,(H2,17,21)
• InChIKey: NATWLTFZJVFRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{methyl[2-(morpholin-4-yl)propyl]amino}pyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-{methyl[2-(morpholin-4-yl)propyl]amino}pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-{methyl[2-(4-morpholinyl)propyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.385025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8382194
• LogD (pH = 7.4): 1.0529165
• Log P: 1.1702257
• 摩尔折射率: 88.8667 cm^3
• 极化性: 33.163475 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5