N-methyl-3-[2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 488012
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c2c(c(nc1CNC(=O)Nc1c(CCC(=O)NC)cccc1)C)CCCC2
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H27N5O2/c1-14-16-8-4-6-10-18(16)25-19(24-14)13-23-21(28)26-17-9-5-3-7-15(17)11-12-20(27)22-2/h3,5,7,9H,4,6,8,10-13H2,1-2H3,(H,22,27)(H2,23,26,28)
• InChIKey: HDLWNDSGJSVTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-{2-[({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.239182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5440414
• LogD (pH = 7.4): 2.5441754
• Log P: 2.5441778
• 摩尔折射率: 109.5594 cm^3
• 极化性: 40.971752 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.98
• LOG S: -3.67
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6