N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 623985
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: n1c(ncc2c1CCCC2NCc1cnc(nc1)SC)c1cnccc1
• Canonical SMILES: CSc1ncc(cn1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H20N6S/c1-26-19-23-9-13(10-24-19)8-21-16-5-2-6-17-15(16)12-22-18(25-17)14-4-3-7-20-11-14/h3-4,7,9-12,16,21H,2,5-6,8H2,1H3
• InChIKey: SLLZROIRYTUDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17892851
• LogD (pH = 7.4): 1.9319689
• Log P: 2.5879061
• 摩尔折射率: 114.9643 cm^3
• 极化性: 40.566753 Å^3

Provided by Chembridge

• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.07