2-(dimethylamino)-N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 416614
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-12-15(10-20-18(21-12)23(2)3)17(25)24(4)11-14-8-16(22-26-14)13-6-5-7-19-9-13/h5-10H,11H2,1-4H3
• InChIKey: HZIJTOMZTLTCFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0733681
• LogD (pH = 7.4): 1.0901325
• Log P: 1.0903509
• 摩尔折射率: 99.0996 cm^3
• 极化性: 37.28329 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.28
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5