2-methyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)piperidine

• ChemBase编号: 570466
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(N2CC(N3C(C)CCCC3)C2)c2c(nc(n1)C)scc2
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H22N4S/c1-11-5-3-4-7-20(11)13-9-19(10-13)15-14-6-8-21-16(14)18-12(2)17-15/h6,8,11,13H,3-5,7,9-10H2,1-2H3
• InChIKey: KUJSAEYYPWBSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)piperidine
• IUPAC传统名: 2-methyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)piperidine
• 别名: 2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]thieno[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): 0.8293648
• LogD (pH = 7.4): 2.678771
• Log P: 3.6905625
• 摩尔折射率: 87.6626 cm^3
• 极化性: 33.59591 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.96
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2