[1-(5-{[3-(methylsulfanyl)propyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 771650
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(nc2c(cn1)C(NCCCSC)CCC2)N1CCC(CC1)CO
• Canonical SMILES: CSCCCNC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C18H30N4OS/c1-24-11-3-8-19-16-4-2-5-17-15(16)12-20-18(21-17)22-9-6-14(13-23)7-10-22/h12,14,16,19,23H,2-11,13H2,1H3
• InChIKey: IIXBYMXXRDHBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[3-(methylsulfanyl)propyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[3-(methylsulfanyl)propyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: [1-(5-{[3-(methylthio)propyl]amino}-5,6,7,8-tetrahydro-2-quinazolinyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1025959
• LogD (pH = 7.4): 0.108484186
• Log P: 2.0445197
• 摩尔折射率: 102.4825 cm^3
• 极化性: 39.1254 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -4.24
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6