2-(4-methyl-6-{[3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 841950
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(cc(n1)C)NCCCN1CCN(CC1)C)c1c(O)cccc1
• Canonical SMILES: CN1CCN(CC1)CCCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H27N5O/c1-15-14-18(20-8-5-9-24-12-10-23(2)11-13-24)22-19(21-15)16-6-3-4-7-17(16)25/h3-4,6-7,14,25H,5,8-13H2,1-2H3,(H,20,21,22)
• InChIKey: AWEZWYMOCWFFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3229704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7594695
• LogD (pH = 7.4): 1.0124013
• Log P: 1.1248406
• 摩尔折射率: 114.1477 cm^3
• 极化性: 39.38798 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -0.33
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6