methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-[(1-propylpiperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 357096
• 分子式: C28H37N5O4
• 平均质量: 507.62448
• 单一同位素质量: 507.28455469
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCN(CC1)CCC)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCN(CC1)CCC)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H37N5O4/c1-4-12-32-13-10-21(11-14-32)30-22-18-23-25(31-24(34)17-20-8-6-5-7-9-20)26(28(35)37-3)33(15-16-36-2)27(23)29-19-22/h5-9,18-19,21,30H,4,10-17H2,1-3H3,(H,31,34)
• InChIKey: IMCNSVWUBGEQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-[(1-propylpiperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-[(1-propylpiperidin-4-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-5-[(1-propyl-4-piperidinyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.275172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08540851
• LogD (pH = 7.4): 1.5050211
• Log P: 3.31841
• 摩尔折射率: 147.2856 cm^3
• 极化性: 55.684063 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.02
• LOG S: -6.34
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8