2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 787313
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H19N5O3/c1-12-8-13(2)23(18(25)20-12)11-17(24)22(3)10-15-9-16(21-26-15)14-4-6-19-7-5-14/h4-9H,10-11H2,1-3H3
• InChIKey: AQPNHGSMZLABLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.193573
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02656051
• LogD (pH = 7.4): -0.021827593
• Log P: -0.021766836
• 摩尔折射率: 96.5107 cm^3
• 极化性: 36.966602 Å^3
• 极化表面积: 91.9 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: -1.12
• LOG S: -2.13
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5