N-(3-methoxypropyl)-6-methyl-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinazolin-4-amine

• ChemBase编号: 347237
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(c2c(nc1CN(Cc1onc(c1)C)C)ccc(c2)C)NCCCOC
• Canonical SMILES: COCCCNc1nc(CN(Cc2onc(c2)C)C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H27N5O2/c1-14-6-7-18-17(10-14)20(21-8-5-9-26-4)23-19(22-18)13-25(3)12-16-11-15(2)24-27-16/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,21,22,23)
• InChIKey: SLGRKFPKNRMRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-6-methyl-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinazolin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-6-methyl-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinazolin-4-amine
• 别名: N-(3-methoxypropyl)-6-methyl-2-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.536812
• LogD (pH = 7.4): 2.732106
• Log P: 2.735257
• 摩尔折射率: 108.8349 cm^3
• 极化性: 41.389805 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.9
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 8