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

• ChemBase编号: 343991
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(c2c(nc(n1)CN1CCN(C(=O)OCC)CC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc2ccc(cc2c(n1)N1CCSCC1)C
• InChI: InChI=1S/C21H29N5O2S/c1-3-28-21(27)26-8-6-24(7-9-26)15-19-22-18-5-4-16(2)14-17(18)20(23-19)25-10-12-29-13-11-25/h4-5,14H,3,6-13,15H2,1-2H3
• InChIKey: GRTBWJMLJZENQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.510618
• LogD (pH = 7.4): 3.5699058
• Log P: 3.5707164
• 摩尔折射率: 118.6908 cm^3
• 极化性: 46.07493 Å^3
• 极化表面积: 61.8 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: 4.13
• LOG S: -4.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3