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

• ChemBase编号: 386930
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(nc2c(C(NC(=O)CSC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CSCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C18H28N4O2S/c1-18(2)8-14(20-16(24)11-25-3)13-10-19-17(21-15(13)9-18)22-6-4-12(23)5-7-22/h10,12,14,23H,4-9,11H2,1-3H3,(H,20,24)
• InChIKey: VUUAHKDYYLMMSM-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]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.834353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1573164
• LogD (pH = 7.4): 1.1625228
• Log P: 1.1625897
• 摩尔折射率: 102.0003 cm^3
• 极化性: 38.82771 Å^3
• 极化表面积: 78.35 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: 1.11
• LOG S: -4.84
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3