2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 337838
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c(N2CC(N(Cc3cscc3)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H23N5OS/c1-12-8-15(19-16(17)18-12)21-5-4-20(14(10-21)2-6-22)9-13-3-7-23-11-13/h3,7-8,11,14,22H,2,4-6,9-10H2,1H3,(H2,17,18,19)
• InChIKey: UZJDHFIXIBOMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(2-amino-6-methyl-4-pyrimidinyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.888297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2619283
• LogD (pH = 7.4): 0.49204698
• Log P: 1.5151266
• 摩尔折射率: 95.2987 cm^3
• 极化性: 35.1435 Å^3
• 极化表面积: 78.51 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: 1.23
• LOG S: -1.67
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5