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

• ChemBase编号: 563106
• 分子式: C20H31N5OS
• 平均质量: 389.55804
• 单一同位素质量: 389.22493164
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1nc(CCN)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C20H31N5OS/c1-13-14(2)27-20-18(13)19(22-17(23-20)5-7-21)25-9-8-24(11-15-3-4-15)16(12-25)6-10-26/h15-16,26H,3-12,21H2,1-2H3
• InChIKey: XHQWUSYEUBULQC-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]-1-(cyclopropylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1-(cyclopropylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-1-(cyclopropylmethyl)piperazin-2-yl]ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.51

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9301848
• LogD (pH = 7.4): 0.0063978406
• Log P: 3.0738227
• 摩尔折射率: 112.3581 cm^3
• 极化性: 42.943405 Å^3
• 极化表面积: 78.51 Å^2