4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 733129
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1cc(no1)c1ncccc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H17N7O/c1-12-14(11-25(2)23-12)15-6-8-20-18(22-15)21-10-13-9-17(24-26-13)16-5-3-4-7-19-16/h3-9,11H,10H2,1-2H3,(H,20,21,22)
• InChIKey: RKSONMMRQWFMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.644397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.001687
• LogD (pH = 7.4): 2.003851
• Log P: 2.0038788
• 摩尔折射率: 109.2886 cm^3
• 极化性: 38.448326 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.84
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5