2-({1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 509903
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)SC(C(=O)N1CCC(c2ncc[nH]2)CC1)C
• Canonical SMILES: O=C(C(Sc1nc2ccccc2c(=O)[nH]1)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O2S/c1-12(27-19-22-15-5-3-2-4-14(15)17(25)23-19)18(26)24-10-6-13(7-11-24)16-20-8-9-21-16/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,21)(H,22,23,25)
• InChIKey: NCZRZHLAOIEOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}sulfanyl)-3H-quinazolin-4-one
• 别名: 2-({2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1-methyl-2-oxoethyl}thio)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.986636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0290745
• LogD (pH = 7.4): 1.7423991
• Log P: 1.7974812
• 摩尔折射率: 106.8426 cm^3
• 极化性: 39.715755 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.4
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4