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

• ChemBase编号: 607962
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(cc(o1)CN(c1cc(C(=O)NC2CC2)ccn1)C)c1ccncc1
• Canonical SMILES: CN(c1nccc(c1)C(=O)NC1CC1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H19N5O2/c1-24(12-16-11-17(23-26-16)13-4-7-20-8-5-13)18-10-14(6-9-21-18)19(25)22-15-2-3-15/h4-11,15H,2-3,12H2,1H3,(H,22,25)
• InChIKey: ACYYSPVTLPICAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.409171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7611845
• LogD (pH = 7.4): 1.8215568
• Log P: 1.8223785
• 摩尔折射率: 98.3689 cm^3
• 极化性: 37.511097 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.36
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6