N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 344969
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(nc(C(=O)NC(Cn2cncc2)c2ccccc2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C24H28N6O/c31-23(26-21(16-29-15-12-25-17-29)18-8-2-1-3-9-18)22-19-10-4-5-11-20(19)27-24(28-22)30-13-6-7-14-30/h1-3,8-9,12,15,17,21H,4-7,10-11,13-14,16H2,(H,26,31)
• InChIKey: OGGVDFCYJLWXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.488695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1885607
• LogD (pH = 7.4): 3.6531184
• Log P: 3.7198668
• 摩尔折射率: 121.5227 cm^3
• 极化性: 45.32138 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.48
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6