1-[4-(2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 861699
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(c2c(nc(n1)CN1C(CCOC)CCCC1)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C25H37N5O2/c1-19-8-6-10-22-24(19)26-23(18-30-12-5-4-9-21(30)11-17-32-3)27-25(22)29-14-7-13-28(15-16-29)20(2)31/h6,8,10,21H,4-5,7,9,11-18H2,1-3H3
• InChIKey: UIRSZVRYMBBOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 4-(4-acetyl-1,4-diazepan-1-yl)-2-{[2-(2-methoxyethyl)-1-piperidinyl]methyl}-8-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4743881
• LogD (pH = 7.4): 2.9699328
• Log P: 3.1851423
• 摩尔折射率: 129.545 cm^3
• 极化性: 50.387714 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5