2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase编号: 451424
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H20N6O3/c1-12-10-26(20(29)25-19(12)28)11-17(27)23-15-5-2-6-16-14(15)9-22-18(24-16)13-4-3-7-21-8-13/h3-4,7-10,15H,2,5-6,11H2,1H3,(H,23,27)(H,25,28,29)
• InChIKey: JYXRGDUSKUJOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001242
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74048257
• LogD (pH = 7.4): 0.7480313
• Log P: 0.7492195
• 摩尔折射率: 114.3157 cm^3
• 极化性: 40.05957 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: 1.13
• LOG S: -3.03
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 4