2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 749710
• 分子式: C20H23N7S
• 平均质量: 393.50852
• 单一同位素质量: 393.17356477
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: NCCc1nc(N2CCN(CC2)c2ncccc2C#N)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C20H23N7S/c1-13-14(2)28-20-17(13)19(24-16(25-20)5-6-21)27-10-8-26(9-11-27)18-15(12-22)4-3-7-23-18/h3-4,7H,5-6,8-11,21H2,1-2H3
• InChIKey: FPRIIHXACXXFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9871072
• LogD (pH = 7.4): 2.1411006
• Log P: 4.121028
• 摩尔折射率: 113.9649 cm^3
• 极化性: 42.148586 Å^3
• 极化表面积: 94.96 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.09
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 4