3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 597942
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CCc1cc(no1)O)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CCc1onc(c1)O
• InChI: InChI=1S/C18H23N5O3/c1-12-19-15-11-23(17(25)5-4-13-10-16(24)21-26-13)9-6-14(15)18(20-12)22-7-2-3-8-22/h10H,2-9,11H2,1H3,(H,21,24)
• InChIKey: XYIUDHNOFFLTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 5-[3-(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-3-oxopropyl]isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 6.0963607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.623735
• LogD (pH = 7.4): 0.56894577
• Log P: 1.5535041
• 摩尔折射率: 98.3219 cm^3
• 极化性: 35.855507 Å^3
• 极化表面积: 95.59 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: 0.56
• LOG S: -2.28
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4