1-[5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol

• ChemBase编号: 477137
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc2c(C(NCc3oc(cc3)CO)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OCc1ccc(o1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C21H30N4O3/c1-21(2)9-18(22-11-15-3-4-16(13-26)28-15)17-12-23-20(24-19(17)10-21)25-7-5-14(27)6-8-25/h3-4,12,14,18,22,26-27H,5-11,13H2,1-2H3
• InChIKey: IJFPVKJASLJNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-4-ol
• IUPAC传统名: 1-[5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
• 别名: 1-[5-({[5-(hydroxymethyl)-2-furyl]methyl}amino)-7,7-dimethyl-5,6,7,8-tetrahydro-2-quinazolinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.711021
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.96645546
• LogD (pH = 7.4): 0.6925381
• Log P: 1.10012
• 摩尔折射率: 108.5478 cm^3
• 极化性: 41.310368 Å^3
• 极化表面积: 94.65 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: 6
• 质子供体: 3
• Log P: 0.38
• LOG S: -3.98
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5