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

• ChemBase编号: 550547
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: c1(c2c(nc(n1)CN1CC(C(=O)c3cnccc3)CCC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)c(nc(n2)CN1CCCC(C1)C(=O)c1cccnc1)N1CCSCC1
• InChI: InChI=1S/C25H29N5OS/c1-18-6-7-22-21(14-18)25(30-10-12-32-13-11-30)28-23(27-22)17-29-9-3-5-20(16-29)24(31)19-4-2-8-26-15-19/h2,4,6-8,14-15,20H,3,5,9-13,16-17H2,1H3
• InChIKey: GNQVZOLHVFCGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-4-(thiomorpholin-4-yl)quinazoline
• IUPAC传统名: 6-methyl-2-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-4-(thiomorpholin-4-yl)quinazoline
• 别名: (1-{[6-methyl-4-(4-thiomorpholinyl)-2-quinazolinyl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.946856
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4903305
• LogD (pH = 7.4): 4.0596843
• Log P: 4.0748386
• 摩尔折射率: 131.8854 cm^3
• 极化性: 51.100384 Å^3
• 极化表面积: 62.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.68
• 极化表面积: 62.22 Å^2