2-amino-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 719075
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(ncc1)N)C)c1ccncc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C16H15N5O2/c1-21(16(22)12-4-7-19-15(17)8-12)10-13-9-14(20-23-13)11-2-5-18-6-3-11/h2-9H,10H2,1H3,(H2,17,19)
• InChIKey: IDMCFWZSKZNSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyridine-4-carboxamide
• 别名: 2-amino-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51859105
• LogD (pH = 7.4): 0.6417023
• Log P: 0.6435203
• 摩尔折射率: 86.3262 cm^3
• 极化性: 32.71859 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.11
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4