methyl 4-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]-5-methylfuran-2-carboxylate

• ChemBase编号: 786979
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(c2nc(c(c(c2)C2COCC2)C#N)N)cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(o1)C)c1nc(N)c(c(c1)C1CCOC1)C#N
• InChI: InChI=1S/C17H17N3O4/c1-9-11(6-15(24-9)17(21)22-2)14-5-12(10-3-4-23-8-10)13(7-18)16(19)20-14/h5-6,10H,3-4,8H2,1-2H3,(H2,19,20)
• InChIKey: BABAVNNUMBPFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]-5-methylfuran-2-carboxylate
• IUPAC传统名: methyl 4-[6-amino-5-cyano-4-(oxolan-3-yl)pyridin-2-yl]-5-methylfuran-2-carboxylate
• 别名: methyl 4-[6-amino-5-cyano-4-(tetrahydrofuran-3-yl)pyridin-2-yl]-5-methyl-2-furoate

理论计算性质

JChem

• Acid pKa: 19.441673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.729229
• LogD (pH = 7.4): 1.729437
• Log P: 1.7294396
• 摩尔折射率: 88.0288 cm^3
• 极化性: 33.69087 Å^3
• 极化表面积: 111.37 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 4