N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 351503
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccnc1NC)Cc1ccccn1)CO
• InChI: InChI=1S/C17H22N4O2/c1-3-14(12-22)21(11-13-7-4-5-9-19-13)17(23)15-8-6-10-20-16(15)18-2/h4-10,14,22H,3,11-12H2,1-2H3,(H,18,20)
• InChIKey: NYESWSQACFENJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.093664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3750029
• LogD (pH = 7.4): 1.6042697
• Log P: 1.6080694
• 摩尔折射率: 90.4488 cm^3
• 极化性: 33.770763 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.39
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7