N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 508886
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O/c1-15-17-9-5-6-10-18(17)25-19(24-15)13-23-20(27)14-26-12-11-22-21(26)16-7-3-2-4-8-16/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3,(H,23,27)
• InChIKey: XNVBBULFGSVUIJ-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-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.860109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.251734
• LogD (pH = 7.4): 2.8187704
• Log P: 2.8378406
• 摩尔折射率: 114.2521 cm^3
• 极化性: 40.187443 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.69
• LOG S: -4.13
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5