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

• ChemBase编号: 373408
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCc1nc[nH]c1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCc2c[nH]cn2)c2c(n1)scc2
• InChI: InChI=1S/C17H22N6S/c1-12-21-16(15-5-9-24-17(15)22-12)23-7-3-13(4-8-23)19-6-2-14-10-18-11-20-14/h5,9-11,13,19H,2-4,6-8H2,1H3,(H,18,20)
• InChIKey: PAEHOKQIZSCQQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.984195
• LogD (pH = 7.4): -0.3682083
• Log P: 2.1128528
• 摩尔折射率: 97.2825 cm^3
• 极化性: 36.97683 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 1.02
• LOG S: -1.56
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5