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

• ChemBase编号: 732710
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc2c(c(n1)C)CCCC2)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H27N5O2S/c1-14-16-6-2-3-7-17(16)25-19(24-14)12-23-20(27)11-18-21(28)22-8-9-26(18)13-15-5-4-10-29-15/h4-5,10,18H,2-3,6-9,11-13H2,1H3,(H,22,28)(H,23,27)
• InChIKey: PLKYAFRVZCVOKF-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-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.975687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7467552
• LogD (pH = 7.4): 1.6670495
• Log P: 1.7097356
• 摩尔折射率: 112.0108 cm^3
• 极化性: 43.00656 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.78
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6