1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 651005
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2onc(c2)CCC)CC1
• Canonical SMILES: CCCc1noc(c1)CNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H25N5OS/c1-3-4-15-11-16(25-23-15)12-20-14-5-8-24(9-6-14)18-17-7-10-26-19(17)22-13(2)21-18/h7,10-11,14,20H,3-6,8-9,12H2,1-2H3
• InChIKey: NFKVHLLKSMVZJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8816911
• LogD (pH = 7.4): 2.7441888
• Log P: 3.557523
• 摩尔折射率: 105.2894 cm^3
• 极化性: 39.825867 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: 2.71
• LOG S: -3.21
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6