1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 788939
• 分子式: C17H21N5S2
• 平均质量: 359.51214
• 单一同位素质量: 359.1238377
• SMILES: c12c(N3CCC(CC3)NCCc3nccs3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCCc1nccs1
• InChI: InChI=1S/C17H21N5S2/c1-12-10-14-16(20-11-21-17(14)24-12)22-7-3-13(4-8-22)18-5-2-15-19-6-9-23-15/h6,9-11,13,18H,2-5,7-8H2,1H3
• InChIKey: CVCKKKWDVKLEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22275756
• LogD (pH = 7.4): 0.7764707
• Log P: 2.978788
• 摩尔折射率: 99.8172 cm^3
• 极化性: 37.935352 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.16
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5