{4-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]phenyl}methanol

• ChemBase编号: 698768
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(cnc(n1)NCc1ncncc1)c1ccc(cc1)CO)c1ccc(cc1)C
• Canonical SMILES: OCc1ccc(cc1)c1cnc(nc1c1ccc(cc1)C)NCc1ccncn1
• InChI: InChI=1S/C23H21N5O/c1-16-2-6-19(7-3-16)22-21(18-8-4-17(14-29)5-9-18)13-26-23(28-22)25-12-20-10-11-24-15-27-20/h2-11,13,15,29H,12,14H2,1H3,(H,25,26,28)
• InChIKey: NSERQMOUMSBEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]phenyl}methanol
• IUPAC传统名: {4-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]phenyl}methanol
• 别名: (4-{4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.030169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5042436
• LogD (pH = 7.4): 3.5100324
• Log P: 3.510107
• 摩尔折射率: 115.3743 cm^3
• 极化性: 45.51248 Å^3
• 极化表面积: 83.82 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: 2.34
• LOG S: -3.99
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 6