2-({5-[2-amino-3-cyano-6-(trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid

• ChemBase编号: 360686
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1cnc(nc1)NCC(=O)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC(=O)O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H18N8O2/c1-9-16(10(2)26(3)25-9)14-4-12(13(5-19)17(20)24-14)11-6-21-18(22-7-11)23-8-15(27)28/h4,6-7H,8H2,1-3H3,(H2,20,24)(H,27,28)(H,21,22,23)
• InChIKey: FGCSFNXFLSFWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[2-amino-3-cyano-6-(trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid
• IUPAC传统名: ({5-[2-amino-3-cyano-6-(trimethylpyrazol-4-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid
• 别名: ({5-[2-amino-3-cyano-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.2968214
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.8808044
• LogD (pH = 7.4): -2.943677
• Log P: -0.25791022
• 摩尔折射率: 116.0703 cm^3
• 极化性: 39.95148 Å^3
• 极化表面积: 155.63 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: 7
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.96
• 极化表面积: 155.63 Å^2
• 可自由旋转的化学键: 5