N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 428775
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(cnc(n1)NCc1cc(OC)ccc1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)CNc1ncc(c(n1)c1ccc(cc1)C)c1cncnc1
• InChI: InChI=1S/C23H21N5O/c1-16-6-8-18(9-7-16)22-21(19-12-24-15-25-13-19)14-27-23(28-22)26-11-17-4-3-5-20(10-17)29-2/h3-10,12-15H,11H2,1-2H3,(H,26,27,28)
• InChIKey: XNIJEDPWKBEAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: N-(3-methoxybenzyl)-4-(4-methylphenyl)-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.472017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0339103
• LogD (pH = 7.4): 4.0382576
• Log P: 4.0383134
• 摩尔折射率: 115.5438 cm^3
• 极化性: 45.587975 Å^3
• 极化表面积: 72.82 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: 1
• Log P: 3.43
• LOG S: -4.93
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6