N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 567802
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)C1NCCc2c1nc[nH]2)Cc1c(C)noc1C
• InChI: InChI=1S/C14H19N5O2/c1-8-10(9(2)21-18-8)6-19(3)14(20)13-12-11(4-5-15-13)16-7-17-12/h7,13,15H,4-6H2,1-3H3,(H,16,17)
• InChIKey: FJZVWBPVLMXTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9879398
• LogD (pH = 7.4): -0.82535464
• Log P: -0.7195378
• 摩尔折射率: 78.4276 cm^3
• 极化性: 29.266293 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.32
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3