3,5-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 343985
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(onc1C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(C)noc1C)CCc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-14-18(15(2)27-24-14)20(26)23-13-16-7-6-11-22-19(16)25(3)12-9-17-8-4-5-10-21-17/h4-8,10-11H,9,12-13H2,1-3H3,(H,23,26)
• InChIKey: ZHOUDMZNGIEGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.268132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81276625
• LogD (pH = 7.4): 1.7472186
• Log P: 1.7776265
• 摩尔折射率: 105.047 cm^3
• 极化性: 38.506527 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.65
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7