2-(3-methyl-1,2-oxazol-5-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 330516
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C(=O)Cc1onc(c1)C)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C19H24N6O3/c1-12-9-13(28-23-12)10-16(26)25-8-5-15-14(11-25)17(22-19(20-2)21-15)18(27)24-6-3-4-7-24/h9H,3-8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: JQDUSSHTQRHCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• 别名: N-methyl-6-[(3-methylisoxazol-5-yl)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22082578
• LogD (pH = 7.4): -0.22080095
• Log P: -0.22080064
• 摩尔折射率: 105.0815 cm^3
• 极化性: 38.116463 Å^3
• 极化表面积: 104.46 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: 6
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.88
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 4