7-(3-ethyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 625050
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccccc3)N(C)C)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-4-15-12-18(28-24-15)21(27)26-11-10-16-17(13-26)22-19(23-20(16)25(2)3)14-8-6-5-7-9-14/h5-9,12H,4,10-11,13H2,1-3H3
• InChIKey: BJVQFTHHPAGBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(3-ethyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(3-ethylisoxazol-5-yl)carbonyl]-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.546563
• LogD (pH = 7.4): 3.5806072
• Log P: 3.5810592
• 摩尔折射率: 119.6852 cm^3
• 极化性: 40.447098 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.96
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4