methyl 1-benzyl-5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 538175
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCC1CC=CCC1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C29H29N5O3/c1-37-29(36)26-25(33-28(35)22-13-8-14-30-17-22)24-15-23(31-16-20-9-4-2-5-10-20)18-32-27(24)34(26)19-21-11-6-3-7-12-21/h2-4,6-8,11-15,17-18,20,31H,5,9-10,16,19H2,1H3,(H,33,35)
• InChIKey: XHHWAJMOYMDXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-[(cyclohex-3-en-1-ylmethyl)amino]-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-[(3-cyclohexen-1-ylmethyl)amino]-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.928601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8280764
• LogD (pH = 7.4): 4.8425884
• Log P: 4.842777
• 摩尔折射率: 146.7843 cm^3
• 极化性: 54.531387 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.72
• LOG S: -9.1
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8