methyl 4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 344770
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(N2CCN(C(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H25N5O2S/c1-13-19-16(15-5-12-26-17(15)20-13)22-6-3-14(4-7-22)21-8-10-23(11-9-21)18(24)25-2/h5,12,14H,3-4,6-11H2,1-2H3
• InChIKey: LGXWVVXVNJXNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperazine-1-carboxylate
• 别名: methyl 4-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38972998
• LogD (pH = 7.4): 2.0805027
• Log P: 2.3785899
• 摩尔折射率: 102.7775 cm^3
• 极化性: 39.208687 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3