N'-(2,4-dimethylphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanediamide

• ChemBase编号: 567240
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H28N4O2/c1-14-8-9-18(15(2)12-14)26-22(28)13-21(27)23-11-10-20-24-16(3)17-6-4-5-7-19(17)25-20/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,23,27)(H,26,28)
• InChIKey: CCCWFYCHWKIAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.232438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5352805
• LogD (pH = 7.4): 3.535618
• Log P: 3.535623
• 摩尔折射率: 111.2033 cm^3
• 极化性: 41.5213 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.91
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6