2-(dimethylamino)-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 600798
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(c(C(=O)NCc2cc(no2)c2cc(OC)ccc2)cn1)C)N(C)C
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-16(11-21-19(22-12)24(2)3)18(25)20-10-15-9-17(23-27-15)13-6-5-7-14(8-13)26-4/h5-9,11H,10H2,1-4H3,(H,20,25)
• InChIKey: VSRQACHEBGNDPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.767482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9256855
• LogD (pH = 7.4): 1.9266633
• Log P: 1.9266759
• 摩尔折射率: 102.823 cm^3
• 极化性: 38.854244 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6