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

• ChemBase编号: 693430
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)Cc1cn(cc1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)Cc1ccn(c1)C
• InChI: InChI=1S/C20H21N5O/c1-25-9-7-14(13-25)10-19(26)23-17-5-2-6-18-16(17)12-22-20(24-18)15-4-3-8-21-11-15/h3-4,7-9,11-13,17H,2,5-6,10H2,1H3,(H,23,26)
• InChIKey: YAJPMGDOHZHKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• 别名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.087526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0933769
• LogD (pH = 7.4): 2.1019883
• Log P: 2.1020994
• 摩尔折射率: 110.0291 cm^3
• 极化性: 38.426727 Å^3
• 极化表面积: 72.7 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: 1.02
• LOG S: -4.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4