N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 384309
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-14-15-6-2-5-9-18(15)25-19(24-14)10-11-22-20(27)12-26-13-23-17-8-4-3-7-16(17)21(26)28/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,22,27)
• InChIKey: ZJZJHLXKYPWJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.45
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.75

JChem

• 摩尔折射率: 107.7365 cm^3
• 极化性: 39.621067 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.816705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7251246
• LogD (pH = 7.4): 1.7265757
• Log P: 1.7265942