1-[2-methyl-4-({[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 447881
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCc1noc(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(c1)CNc1nc(C)nc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C21H23N5O2/c1-13-4-6-16(7-5-13)20-10-17(25-28-20)11-22-21-18-8-9-26(15(3)27)12-19(18)23-14(2)24-21/h4-7,10H,8-9,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: GIPDAJMIBWOIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-({[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-({[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-2-methyl-N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.256567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3567708
• LogD (pH = 7.4): 2.5511725
• Log P: 2.5543134
• 摩尔折射率: 109.0426 cm^3
• 极化性: 41.25274 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.99
• LOG S: -3.65
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4