3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 789931
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c12c(N3CC(c4n(ccn4)CC4CCC4)CCC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H25N5S/c1-14-10-17-19(22-13-23-20(17)26-14)24-8-3-6-16(12-24)18-21-7-9-25(18)11-15-4-2-5-15/h7,9-10,13,15-16H,2-6,8,11-12H2,1H3
• InChIKey: CDKAPKBZXNNTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5823975
• LogD (pH = 7.4): 4.4089313
• Log P: 4.520611
• 摩尔折射率: 106.2908 cm^3
• 极化性: 40.15727 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.74
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4