2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine

• ChemBase编号: 735738
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(c2c(nc1CN(C(c1nocc1)C)C)cccc2)NCc1oc(cc1)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(NCc2ccc(o2)C)c2c(n1)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-14-8-9-16(28-14)12-22-21-17-6-4-5-7-19(17)23-20(24-21)13-26(3)15(2)18-10-11-27-25-18/h4-11,15H,12-13H2,1-3H3,(H,22,23,24)
• InChIKey: FIHSDUULEIMLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine
• 别名: 2-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-N-[(5-methyl-2-furyl)methyl]-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 17.037401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.749365
• LogD (pH = 7.4): 3.8256097
• Log P: 3.8266735
• 摩尔折射率: 109.5407 cm^3
• 极化性: 41.71022 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.45
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7