methyl 1-benzyl-5-{[(2,3-dimethoxyphenyl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 615890
• 分子式: C31H29N5O5
• 平均质量: 551.59246
• 单一同位素质量: 551.21686905
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1c(c(OC)ccc1)OC)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C31H29N5O5/c1-39-25-13-7-11-21(28(25)40-2)17-33-23-15-24-26(35-30(37)22-12-8-14-32-16-22)27(31(38)41-3)36(29(24)34-18-23)19-20-9-5-4-6-10-20/h4-16,18,33H,17,19H2,1-3H3,(H,35,37)
• InChIKey: YXDTZOMNNFQSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-{[(2,3-dimethoxyphenyl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-{[(2,3-dimethoxyphenyl)methyl]amino}-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-[(2,3-dimethoxybenzyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.92818
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.4882803
• LogD (pH = 7.4): 4.4994016
• Log P: 4.4995456
• 摩尔折射率: 157.4617 cm^3
• 极化性: 59.082443 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.66
• LOG S: -8.55
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 8