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

• ChemBase编号: 761809
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCc1n(ncc1)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCc2ccnn2C)c2c(n1)scc2
• InChI: InChI=1S/C18H24N6S/c1-13-21-17(16-7-12-25-18(16)22-13)24-10-5-14(6-11-24)19-8-3-15-4-9-20-23(15)2/h4,7,9,12,14,19H,3,5-6,8,10-11H2,1-2H3
• InChIKey: QRWCURRFBOEQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(2-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): -1.201286
• LogD (pH = 7.4): -0.23677163
• Log P: 2.2401612
• 摩尔折射率: 113.7968 cm^3
• 极化性: 38.728004 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.94
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5