N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]pent-4-enamide

• ChemBase编号: 789328
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc2c(C(NC(=O)CCC=C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: C=CCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C20H30N4O2/c1-4-5-6-18(26)22-16-11-20(2,3)12-17-15(16)13-21-19(23-17)24-9-7-14(25)8-10-24/h4,13-14,16,25H,1,5-12H2,2-3H3,(H,22,26)
• InChIKey: KJRXVIJWZHAWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]pent-4-enamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]pent-4-enamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.924473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8294269
• LogD (pH = 7.4): 1.8346335
• Log P: 1.8347002
• 摩尔折射率: 103.3931 cm^3
• 极化性: 39.19356 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.62
• LOG S: -5.07
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5