N-[2-(pyridin-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 597595
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCc1ncccc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCCc1ccccn1)C)C
• InChI: InChI=1S/C17H20N6/c1-12-16(13(2)23(3)22-12)15-8-11-20-17(21-15)19-10-7-14-6-4-5-9-18-14/h4-6,8-9,11H,7,10H2,1-3H3,(H,19,20,21)
• InChIKey: DFPAIIXVWICITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2-pyridin-2-ylethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.461834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5676665
• LogD (pH = 7.4): 1.8141149
• Log P: 1.8184521
• 摩尔折射率: 102.9038 cm^3
• 极化性: 35.037174 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.39
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5