methyl 3-(furan-2-amido)-1-methyl-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 406676
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCSCC1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C20H22N4O4S/c1-24-17(20(26)27-2)16(23-19(25)15-4-3-7-28-15)14-10-13(11-21-18(14)24)22-12-5-8-29-9-6-12/h3-4,7,10-12,22H,5-6,8-9H2,1-2H3,(H,23,25)
• InChIKey: PFIPVRUWKTZYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-methyl-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-methyl-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-methyl-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4857752
• LogD (pH = 7.4): 2.496355
• Log P: 2.4965215
• 摩尔折射率: 114.311 cm^3
• 极化性: 42.365795 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -6.07
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 5