3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 605073
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(N3CC(c4n(ccn4)CCOC)CCC3)ncnc2c(cs1)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H23N5OS/c1-13-11-25-16-15(13)20-12-21-18(16)23-6-3-4-14(10-23)17-19-5-7-22(17)8-9-24-2/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3
• InChIKey: FCRZBDJIMGLIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-7-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2054503
• LogD (pH = 7.4): 3.0259988
• Log P: 3.1344383
• 摩尔折射率: 100.4516 cm^3
• 极化性: 38.55502 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.8
• LOG S: -4.2
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5