4-[2-(2-methylpropyl)morpholin-4-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 626677
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2cc(C(=O)NCc3ncccc3)ncc2)CC(OCC1)CC(C)C
• Canonical SMILES: CC(CC1OCCN(C1)c1ccnc(c1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)11-18-14-24(9-10-26-18)17-6-8-22-19(12-17)20(25)23-13-16-5-3-4-7-21-16/h3-8,12,15,18H,9-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: QJGPBHFXQYPWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylpropyl)morpholin-4-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[2-(2-methylpropyl)morpholin-4-yl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(2-isobutyl-4-morpholinyl)-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.419997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2881224
• LogD (pH = 7.4): 2.363221
• Log P: 2.3642414
• 摩尔折射率: 101.0332 cm^3
• 极化性: 38.63492 Å^3
• 极化表面积: 67.35 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: 0.1
• LOG S: -1.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6