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

• ChemBase编号: 452904
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1c(ncc2c1CCCC2NCc1n(ccn1)CC)c1ccccc1
• Canonical SMILES: CCn1ccnc1CNC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H23N5/c1-2-25-12-11-21-19(25)14-22-17-9-6-10-18-16(17)13-23-20(24-18)15-7-4-3-5-8-15/h3-5,7-8,11-13,17,22H,2,6,9-10,14H2,1H3
• InChIKey: ICMUAWKBLMDMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-phenyl-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6320919
• LogD (pH = 7.4): 2.9497273
• Log P: 3.1064866
• 摩尔折射率: 109.6791 cm^3
• 极化性: 38.77017 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.94
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4