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

• ChemBase编号: 681847
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(noc(c1)C1CC1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1noc(c1)C1CC1)CCc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-26(12-9-17-6-2-3-10-22-17)20-16(5-4-11-23-20)14-24-21(27)18-13-19(28-25-18)15-7-8-15/h2-6,10-11,13,15H,7-9,12,14H2,1H3,(H,24,27)
• InChIKey: WJHMZALSHMIBMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4910288
• LogD (pH = 7.4): 2.4254644
• Log P: 2.4558759
• 摩尔折射率: 107.2769 cm^3
• 极化性: 39.702343 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.06
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8