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

• ChemBase编号: 686417
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H23N5OS/c1-13-20-17(15-5-11-25-18(15)21-13)23-7-3-4-14(12-23)16-19-6-8-22(16)9-10-24-2/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3
• InChIKey: RRNNEUPZPHZDSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.028983
• LogD (pH = 7.4): 3.0169127
• Log P: 3.129286
• 摩尔折射率: 100.3594 cm^3
• 极化性: 37.909943 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: 1.72
• LOG S: -3.27
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5