3-{[(5-methylthiophen-2-yl)methyl]({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)amino}propan-1-ol

• ChemBase编号: 850487
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(ncc(CN(Cc2sc(cc2)C)CCCO)cn1)NC(C)C
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C17H26N4OS/c1-13(2)20-17-18-9-15(10-19-17)11-21(7-4-8-22)12-16-6-5-14(3)23-16/h5-6,9-10,13,22H,4,7-8,11-12H2,1-3H3,(H,18,19,20)
• InChIKey: UWSVNTUKSJQVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)amino}propan-1-ol
• IUPAC传统名: 3-({[2-(isopropylamino)pyrimidin-5-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)propan-1-ol
• 别名: 3-{{[2-(isopropylamino)pyrimidin-5-yl]methyl}[(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.36626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11289914
• LogD (pH = 7.4): 1.8757806
• Log P: 2.5691524
• 摩尔折射率: 98.2887 cm^3
• 极化性: 36.558853 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.06
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 9