7-methoxy-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinazoline

• ChemBase编号: 336807
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(CC1)CCN1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)CCN1CCCC1
• InChI: InChI=1S/C21H30N4O/c1-16-19-6-5-18(26-2)15-20(19)23-21(22-16)25-13-8-17(9-14-25)7-12-24-10-3-4-11-24/h5-6,15,17H,3-4,7-14H2,1-2H3
• InChIKey: GJAXIJUMIHFXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 7-methoxy-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinazoline
• 别名: 7-methoxy-4-methyl-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21070156
• LogD (pH = 7.4): 0.74793583
• Log P: 3.4454105
• 摩尔折射率: 106.7179 cm^3
• 极化性: 41.815086 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.75
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5