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

• ChemBase编号: 692755
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c1)c1cnccc1)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C18H15N5O2/c1-9-15(18(24)25)10(2)22-16(9)14-6-12(11-4-3-5-21-8-11)13(7-19)17(20)23-14/h3-6,8,22H,1-2H3,(H2,20,23)(H,24,25)
• InChIKey: JMDFCZHQEOVKBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.169873
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.2452465
• LogD (pH = 7.4): -1.1424955
• Log P: 1.1035986
• 摩尔折射率: 94.4635 cm^3
• 极化性: 36.968258 Å^3
• 极化表面积: 128.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 128.68 Å^2
• 可自由旋转的化学键: 3