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

• ChemBase编号: 377977
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2n[nH]cc2)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)NCc1n[nH]cc1
• InChI: InChI=1S/C17H22N6S/c1-11-12(2)24-17-15(11)16(19-10-20-17)23-7-4-13(5-8-23)18-9-14-3-6-21-22-14/h3,6,10,13,18H,4-5,7-9H2,1-2H3,(H,21,22)
• InChIKey: FWELZPUQQNTAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1H-pyrazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.193507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15292393
• LogD (pH = 7.4): 1.855023
• Log P: 2.908893
• 摩尔折射率: 98.7888 cm^3
• 极化性: 36.957 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.45
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4