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

• ChemBase编号: 376230
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc2c(c(n1)C)CCCC2)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H28N6O2/c1-15-17-6-2-3-7-18(17)27-20(26-15)13-25-21(29)11-19-22(30)24-9-10-28(19)14-16-5-4-8-23-12-16/h4-5,8,12,19H,2-3,6-7,9-11,13-14H2,1H3,(H,24,30)(H,25,29)
• InChIKey: LTRHNUHGPWZPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.893693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.033123888
• LogD (pH = 7.4): 0.552003
• Log P: 0.5648711
• 摩尔折射率: 112.964 cm^3
• 极化性: 43.43654 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.14
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6