2-(2-aminoethyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}quinazolin-4-amine

• ChemBase编号: 681475
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: NCCc1nc(N(Cc2onc(n2)c2cccnc2)C)c2c(n1)cccc2
• InChI: InChI=1S/C19H19N7O/c1-26(12-17-24-18(25-27-17)13-5-4-10-21-11-13)19-14-6-2-3-7-15(14)22-16(23-19)8-9-20/h2-7,10-11H,8-9,12,20H2,1H3
• InChIKey: QFINZIAYOBADHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2594966
• LogD (pH = 7.4): 0.8928569
• Log P: 2.8919547
• 摩尔折射率: 114.036 cm^3
• 极化性: 40.086674 Å^3
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.75
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 6