2-(2-oxoazepan-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase编号: 585548
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CN1C(=O)CCCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)CN1CCCCCC1=O
• InChI: InChI=1S/C21H25N5O2/c27-19(14-26-11-3-1-2-9-20(26)28)24-17-7-4-8-18-16(17)13-23-21(25-18)15-6-5-10-22-12-15/h5-6,10,12-13,17H,1-4,7-9,11,14H2,(H,24,27)
• InChIKey: REQWMIBPRHXPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxoazepan-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC传统名: 2-(2-oxoazepan-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• 别名: 2-(2-oxoazepan-1-yl)-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.608591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2527401
• LogD (pH = 7.4): 1.2613517
• Log P: 1.261463
• 摩尔折射率: 115.4492 cm^3
• 极化性: 40.899612 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.93
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4