(5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 372097
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(Cc2nc3c(c(n2)C)CCCC3)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H20N4O2/c1-12-14-4-2-3-5-15(14)21-17(20-12)10-22-9-8-19-18(22)16-7-6-13(11-23)24-16/h6-9,23H,2-5,10-11H2,1H3
• InChIKey: NMFQPDUYAOREQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.70516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9590821
• LogD (pH = 7.4): 2.039243
• Log P: 2.040379
• 摩尔折射率: 100.5329 cm^3
• 极化性: 34.56023 Å^3
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.53
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4