2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 321875
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H19N5O2S/c1-12-19-13(11-26-12)10-22-6-8-23(9-7-22)18(25)16-20-15-5-3-2-4-14(15)17(24)21-16/h2-5,11H,6-10H2,1H3,(H,20,21,24)
• InChIKey: ZYZCCJJDACCROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-3H-quinazolin-4-one
• 别名: 2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.763088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60430866
• LogD (pH = 7.4): 0.66937727
• Log P: 0.80836624
• 摩尔折射率: 100.59 cm^3
• 极化性: 37.211926 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.37
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3