5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 398718
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(noc(c1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-14-12-17(23-26-14)19(25)22-13-15-6-5-10-21-18(15)24(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,22,25)
• InChIKey: NUIKHYXUQWGHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.362087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0672594
• LogD (pH = 7.4): 2.0016954
• Log P: 2.0321066
• 摩尔折射率: 100.0835 cm^3
• 极化性: 36.75127 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.63
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7