3-[4-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperazin-1-yl]phenol

• ChemBase编号: 366294
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(c2cc(O)ccc2)CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCN(CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)21-18-19-11-15(12-20-18)13-22-6-8-23(9-7-22)16-4-3-5-17(24)10-16/h3-5,10-12,14,24H,6-9,13H2,1-2H3,(H,19,20,21)
• InChIKey: MCDVNBCKUMWHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperazin-1-yl]phenol
• IUPAC传统名: 3-(4-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)phenol
• 别名: 3-(4-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.769724
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9048333
• LogD (pH = 7.4): 2.2212443
• Log P: 2.3507538
• 摩尔折射率: 99.1017 cm^3
• 极化性: 36.54301 Å^3
• 极化表面积: 64.52 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: 1.41
• LOG S: -1.78
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5