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

• ChemBase编号: 539373
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c2c(nc(n1)CN1CCC(Oc3cnccc3)CC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)c(nc(n2)CN1CCC(CC1)Oc1cccnc1)N1CCSCC1
• InChI: InChI=1S/C24H29N5OS/c1-18-4-5-22-21(15-18)24(29-11-13-31-14-12-29)27-23(26-22)17-28-9-6-19(7-10-28)30-20-3-2-8-25-16-20/h2-5,8,15-16,19H,6-7,9-14,17H2,1H3
• InChIKey: ALRMRISYQTZNKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.078671
• LogD (pH = 7.4): 3.8461843
• Log P: 3.8713808
• 摩尔折射率: 127.8246 cm^3
• 极化性: 49.883804 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.89
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5