7-methoxy-4-methyl-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]quinazoline

• ChemBase编号: 638422
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(N2CC(N3C(C)CCCC3)C2)nc2c(c(n1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H26N4O/c1-13-6-4-5-9-23(13)15-11-22(12-15)19-20-14(2)17-8-7-16(24-3)10-18(17)21-19/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3
• InChIKey: IIVQFFKDOMWSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]quinazoline
• IUPAC传统名: 7-methoxy-4-methyl-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]quinazoline
• 别名: 7-methoxy-4-methyl-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]quinazoline

理论计算性质

JChem

• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6677984
• LogD (pH = 7.4): 2.455574
• Log P: 3.359419
• 摩尔折射率: 96.5109 cm^3
• 极化性: 38.124306 Å^3

Provided by Chembridge

• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.39