N-[(2-aminopyridin-3-yl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 639442
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCc1c(nccc1)N
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCc1cccnc1N
• InChI: InChI=1S/C19H18N6O2/c1-12-23-15-6-2-3-7-17(15)25(12)11-14-9-16(24-27-14)19(26)22-10-13-5-4-8-21-18(13)20/h2-9H,10-11H2,1H3,(H2,20,21)(H,22,26)
• InChIKey: PDKATBDKRCZQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.266787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26156297
• LogD (pH = 7.4): 1.2697378
• Log P: 1.3477634
• 摩尔折射率: 101.3107 cm^3
• 极化性: 38.263878 Å^3
• 极化表面积: 111.86 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.48
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 5