5-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 533829
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c1)c1cnc(nc1)OC)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C18H16N6O3/c1-8-14(17(25)26)9(2)23-15(8)13-4-11(12(5-19)16(20)24-13)10-6-21-18(27-3)22-7-10/h4,6-7,23H,1-3H3,(H2,20,24)(H,25,26)
• InChIKey: RYTYZKYGWPGOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-[6-amino-5-cyano-4-(2-methoxypyrimidin-5-yl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2049503
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.2877371
• LogD (pH = 7.4): -1.4263676
• Log P: 1.7409899
• 摩尔折射率: 99.6939 cm^3
• 极化性: 38.602795 Å^3
• 极化表面积: 150.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.29
• LOG S: -4.08
• 极化表面积: 150.8 Å^2
• 可自由旋转的化学键: 4