6-methyl-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-4-(thiomorpholin-4-yl)quinazoline

• ChemBase编号: 618419
• 分子式: C22H27N5S2
• 平均质量: 425.61328
• 单一同位素质量: 425.17078789
• SMILES: c1(c2c(nc(n1)CN1C(c3nccs3)CCCC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)c(nc(n2)CN1CCCCC1c1nccs1)N1CCSCC1
• InChI: InChI=1S/C22H27N5S2/c1-16-5-6-18-17(14-16)21(26-9-12-28-13-10-26)25-20(24-18)15-27-8-3-2-4-19(27)22-23-7-11-29-22/h5-7,11,14,19H,2-4,8-10,12-13,15H2,1H3
• InChIKey: SJYRLKLQODEVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-4-(thiomorpholin-4-yl)quinazoline
• IUPAC传统名: 6-methyl-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-4-(thiomorpholin-4-yl)quinazoline
• 别名: 6-methyl-2-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}-4-(4-thiomorpholinyl)quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7337055
• LogD (pH = 7.4): 4.9167237
• Log P: 4.919636
• 摩尔折射率: 123.0326 cm^3
• 极化性: 47.86557 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 4.25
• LOG S: -5.08
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4