3-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]benzonitrile

• ChemBase编号: 522754
• 分子式: C23H18N6
• 平均质量: 378.42922
• 单一同位素质量: 378.15929461
• SMILES: c1(c(nc(nc1)NCc1ncncc1)c1ccc(cc1)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1cnc(nc1c1ccc(cc1)C)NCc1ccncn1
• InChI: InChI=1S/C23H18N6/c1-16-5-7-18(8-6-16)22-21(19-4-2-3-17(11-19)12-24)14-27-23(29-22)26-13-20-9-10-25-15-28-20/h2-11,14-15H,13H2,1H3,(H,26,27,29)
• InChIKey: IONHZRWJYZPOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]benzonitrile
• IUPAC传统名: 3-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]benzonitrile
• 别名: 3-{4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.058588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1277914
• LogD (pH = 7.4): 4.1334796
• Log P: 4.133553
• 摩尔折射率: 114.28 cm^3
• 极化性: 44.900097 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 2.83
• LOG S: -4.64
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5