methyl 1-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 408802
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c2c(nc(n1)CN1C(C(=O)OC)CCCC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc2ccc(cc2c(n1)N1CCSCC1)C
• InChI: InChI=1S/C21H28N4O2S/c1-15-6-7-17-16(13-15)20(24-9-11-28-12-10-24)23-19(22-17)14-25-8-4-3-5-18(25)21(26)27-2/h6-7,13,18H,3-5,8-12,14H2,1-2H3
• InChIKey: AMVVJFUHRSJOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[6-methyl-4-(4-thiomorpholinyl)-2-quinazolinyl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9954247
• LogD (pH = 7.4): 4.052519
• Log P: 4.0532966
• 摩尔折射率: 114.7383 cm^3
• 极化性: 44.941456 Å^3
• 极化表面积: 58.56 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: 4.11
• LOG S: -4.16
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4