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

• ChemBase编号: 844360
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c12c(N3CCC(CC3)NCCCc3c(onc3C)C)ncnc1sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncnc2N1CCC(CC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H27N5OS/c1-13-11-18-19(22-12-23-20(18)27-13)25-9-6-16(7-10-25)21-8-4-5-17-14(2)24-26-15(17)3/h11-12,16,21H,4-10H2,1-3H3
• InChIKey: UXBIFNOGDZVCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20262969
• LogD (pH = 7.4): 0.8103344
• Log P: 3.4385226
• 摩尔折射率: 111.1216 cm^3
• 极化性: 41.51014 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.05
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6