5-(6-aminopyridin-3-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

• ChemBase编号: 421136
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(c(cnc(n1)NCc1cn(nc1)CC)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: CCn1ncc(c1)CNc1ncc(c(n1)c1ccc(cc1)C)c1ccc(nc1)N
• InChI: InChI=1S/C22H23N7/c1-3-29-14-16(11-27-29)10-25-22-26-13-19(18-8-9-20(23)24-12-18)21(28-22)17-6-4-15(2)5-7-17/h4-9,11-14H,3,10H2,1-2H3,(H2,23,24)(H,25,26,28)
• InChIKey: KURKCYLGONXWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-N-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.611879
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.757238
• LogD (pH = 7.4): 3.428124
• Log P: 3.4520223
• 摩尔折射率: 128.9253 cm^3
• 极化性: 45.479942 Å^3
• 极化表面积: 94.54 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.46
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6