N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 362452
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(N3CCC(NCc4n[nH]c(c4)COC)CC3)ncnc2c(cs1)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H24N6OS/c1-12-10-26-17-16(12)20-11-21-18(17)24-5-3-13(4-6-24)19-8-14-7-15(9-25-2)23-22-14/h7,10-11,13,19H,3-6,8-9H2,1-2H3,(H,22,23)
• InChIKey: MDLWLXYGYDMAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.7842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.63691777
• LogD (pH = 7.4): 1.0755165
• Log P: 2.0771985
• 摩尔折射率: 104.8525 cm^3
• 极化性: 40.228127 Å^3
• 极化表面积: 78.96 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: 2
• Log P: 2.25
• LOG S: -2.83
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6