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

• ChemBase编号: 574423
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(nc2c(c1NCc1noc(c1)CC(C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C19H28N6O2/c1-12(2)8-15-9-14(23-27-15)10-20-18-16-6-7-25(13(3)26)11-17(16)21-19(22-18)24(4)5/h9,12H,6-8,10-11H2,1-5H3,(H,20,21,22)
• InChIKey: FATVDFAJDNKQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-({[5-(2-methylpropyl)-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-(dimethylamino)-4-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[(5-isobutylisoxazol-3-yl)methyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.337807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2644452
• LogD (pH = 7.4): 1.8033483
• Log P: 1.8176144
• 摩尔折射率: 107.5612 cm^3
• 极化性: 38.91706 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.14
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6