ethyl 2-(1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 340499
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(nc(nc2c1cccc2)CN1C(CC(=O)OCC)CCCC1)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc2ccccc2c(n1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C25H35N5O3/c1-3-33-24(32)17-20-9-6-7-12-30(20)18-23-26-22-11-5-4-10-21(22)25(27-23)29-14-8-13-28(15-16-29)19(2)31/h4-5,10-11,20H,3,6-9,12-18H2,1-2H3
• InChIKey: SIIYHWGQOMMPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[4-(4-acetyl-1,4-diazepan-1-yl)-2-quinazolinyl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7999693
• LogD (pH = 7.4): 2.8251457
• Log P: 2.8819737
• 摩尔折射率: 128.8966 cm^3
• 极化性: 50.530563 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.39
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5