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

• ChemBase编号: 555853
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c2c(c(nc1CNC(=O)CC(=O)Nc1ccc(cc1)C)C)CCCC2
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H24N4O2/c1-13-7-9-15(10-8-13)23-20(26)11-19(25)21-12-18-22-14(2)16-5-3-4-6-17(16)24-18/h7-10H,3-6,11-12H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: YOXVCHFRMSVKQM-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]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-(4-methylphenyl)-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.800832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.844899
• LogD (pH = 7.4): 2.8450325
• Log P: 2.8450358
• 摩尔折射率: 101.4627 cm^3
• 极化性: 37.91692 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.65
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5