2-({5-[2-amino-3-cyano-6-(4-methylthiophen-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid

• ChemBase编号: 546702
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(c(nc(c2scc(c2)C)cc1c1cnc(nc1)NCC(=O)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC(=O)O)c1scc(c1)C
• InChI: InChI=1S/C17H14N6O2S/c1-9-2-14(26-8-9)13-3-11(12(4-18)16(19)23-13)10-5-20-17(21-6-10)22-7-15(24)25/h2-3,5-6,8H,7H2,1H3,(H2,19,23)(H,24,25)(H,20,21,22)
• InChIKey: HDLYLKVEBLLDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[2-amino-3-cyano-6-(4-methylthiophen-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid
• IUPAC传统名: ({5-[2-amino-3-cyano-6-(4-methylthiophen-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid
• 别名: ({5-[2-amino-3-cyano-6-(4-methyl-2-thienyl)pyridin-4-yl]pyrimidin-2-yl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.4421933
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.35438383
• LogD (pH = 7.4): -1.4128304
• Log P: 1.5212406
• 摩尔折射率: 99.3568 cm^3
• 极化性: 38.274086 Å^3
• 极化表面积: 137.81 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: 3
• Log P: 2.55
• LOG S: -3.92
• 极化表面积: 137.81 Å^2
• 可自由旋转的化学键: 5