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

• ChemBase编号: 778609
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(ON=C(C1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(C1ON=C(C1)C)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-12-17(26-23-14)19(25)22-13-15-6-5-10-21-18(15)24(2)11-8-16-7-3-4-9-20-16/h3-7,9-10,17H,8,11-13H2,1-2H3,(H,22,25)
• InChIKey: ULLSSJYYOQCXRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.520226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6017503
• LogD (pH = 7.4): 1.5428265
• Log P: 1.5733225
• 摩尔折射率: 99.0186 cm^3
• 极化性: 37.66569 Å^3
• 极化表面积: 79.71 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: 1.23
• LOG S: -1.53
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 7