N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 742273
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1cc(on1)c1occc1
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2noc(c2)c2ccco2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H19N5O2/c1-2-5-14(6-3-1)20-24-17-13-22-9-8-16(17)21(25-20)23-12-15-11-19(28-26-15)18-7-4-10-27-18/h1-7,10-11,22H,8-9,12-13H2,(H,23,24,25)
• InChIKey: SLFLBIQBWUVXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.728409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6770581
• LogD (pH = 7.4): 2.432559
• Log P: 3.2324095
• 摩尔折射率: 117.6131 cm^3
• 极化性: 41.443497 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.19
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5