ethyl 4-{8-methyl-2-[(2-methylpiperidin-1-yl)methyl]quinazolin-4-yl}piperazine-1-carboxylate

• ChemBase编号: 382677
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c2c(nc(n1)CN1C(C)CCCC1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(CN2CCCCC2C)nc2c1cccc2C
• InChI: InChI=1S/C23H33N5O2/c1-4-30-23(29)27-14-12-26(13-15-27)22-19-10-7-8-17(2)21(19)24-20(25-22)16-28-11-6-5-9-18(28)3/h7-8,10,18H,4-6,9,11-16H2,1-3H3
• InChIKey: HYPOJTLBZOGGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{8-methyl-2-[(2-methylpiperidin-1-yl)methyl]quinazolin-4-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{8-methyl-2-[(2-methylpiperidin-1-yl)methyl]quinazolin-4-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{8-methyl-2-[(2-methyl-1-piperidinyl)methyl]-4-quinazolinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0524771
• LogD (pH = 7.4): 4.34618
• Log P: 4.46497
• 摩尔折射率: 119.8915 cm^3
• 极化性: 46.70074 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.13
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3