N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 401856
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(nc2c(C(NC(=O)CSC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C17H26N4O2S/c1-24-11-16(23)19-14-3-2-4-15-13(14)9-18-17(20-15)21-7-5-12(10-22)6-8-21/h9,12,14,22H,2-8,10-11H2,1H3,(H,19,23)
• InChIKey: LSDXLGRLVRWFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-(methylsulfanyl)acetamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.810664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0300211
• LogD (pH = 7.4): 1.0360466
• Log P: 1.0361242
• 摩尔折射率: 97.7946 cm^3
• 极化性: 36.991314 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: 0.69
• LOG S: -4.42
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4