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

• ChemBase编号: 715619
• 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)NCCCn1cncc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCCn2cncc2)c2c(n1)scc2
• InChI: InChI=1S/C18H24N6S/c1-14-21-17(16-5-12-25-18(16)22-14)24-9-3-15(4-10-24)20-6-2-8-23-11-7-19-13-23/h5,7,11-13,15,20H,2-4,6,8-10H2,1H3
• InChIKey: GVONJKVIQCIPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-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): -1.9748464
• LogD (pH = 7.4): -0.79541826
• Log P: 2.140491
• 摩尔折射率: 102.3438 cm^3
• 极化性: 38.813267 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.05
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6