N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 639243
• 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)ncnc1sc(c2)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H24N6OS/c1-12-7-16-17(20-11-21-18(16)26-12)24-5-3-13(4-6-24)19-9-14-8-15(10-25-2)23-22-14/h7-8,11,13,19H,3-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: CPWZOXMCXWMKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-(6-methylthieno[2,3-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): -0.52809435
• LogD (pH = 7.4): 1.1895003
• Log P: 2.1912496
• 摩尔折射率: 105.1922 cm^3
• 极化性: 39.578682 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: 1.34
• LOG S: -2.05
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6