5-(6-methoxypyridin-3-yl)-4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 525010
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(cnc(n1)NCc1cnccc1)c1cnc(cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cn1)c1cnc(nc1c1ccc(cc1)C)NCc1cccnc1
• InChI: InChI=1S/C23H21N5O/c1-16-5-7-18(8-6-16)22-20(19-9-10-21(29-2)25-14-19)15-27-23(28-22)26-13-17-4-3-11-24-12-17/h3-12,14-15H,13H2,1-2H3,(H,26,27,28)
• InChIKey: ZNXUNDGENWBSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methoxypyridin-3-yl)-4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-(6-methoxypyridin-3-yl)-4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• 别名: 5-(6-methoxypyridin-3-yl)-4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.609551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.042827
• LogD (pH = 7.4): 4.119852
• Log P: 4.1209364
• 摩尔折射率: 114.8792 cm^3
• 极化性: 45.576153 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: 3.79
• LOG S: -3.93
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6