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

• ChemBase编号: 834634
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H18N6O3/c25-15(10-24-16(26)9-21-18(24)27)22-13-4-1-5-14-12(13)8-20-17(23-14)11-3-2-6-19-7-11/h2-3,6-8,13H,1,4-5,9-10H2,(H,21,27)(H,22,25)
• InChIKey: FOWAWYNBKNDELL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7971325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3142239
• LogD (pH = 7.4): -0.30562878
• Log P: -0.30550045
• 摩尔折射率: 105.0354 cm^3
• 极化性: 36.639847 Å^3
• 极化表面积: 117.18 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.42
• 极化表面积: 117.18 Å^2
• 可自由旋转的化学键: 4