4-[4-(4-methylphenyl)-2-{[1-(pyrimidin-4-yl)ethyl]amino}pyrimidin-5-yl]phenol

• ChemBase编号: 707816
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(cnc(n1)NC(c1ncncc1)C)c1ccc(cc1)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(cc1)O)NC(c1ccncn1)C
• InChI: InChI=1S/C23H21N5O/c1-15-3-5-18(6-4-15)22-20(17-7-9-19(29)10-8-17)13-25-23(28-22)27-16(2)21-11-12-24-14-26-21/h3-14,16,29H,1-2H3,(H,25,27,28)
• InChIKey: VSCGOLDLNXTAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenyl)-2-{[1-(pyrimidin-4-yl)ethyl]amino}pyrimidin-5-yl]phenol
• IUPAC传统名: 4-[4-(4-methylphenyl)-2-{[1-(pyrimidin-4-yl)ethyl]amino}pyrimidin-5-yl]phenol
• 别名: 4-{4-(4-methylphenyl)-2-[(1-pyrimidin-4-ylethyl)amino]pyrimidin-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.712181
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.536994
• LogD (pH = 7.4): 4.5404854
• Log P: 4.5426555
• 摩尔折射率: 115.0332 cm^3
• 极化性: 45.500286 Å^3
• 极化表面积: 83.82 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: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.21
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 5