methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 823162
• 分子式: C28H29N5O4
• 平均质量: 499.56096
• 单一同位素质量: 499.22195443
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCc1ccncc1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCc1ccncc1
• InChI: InChI=1S/C28H29N5O4/c1-36-28(35)25-24(32-27(34)23-8-5-15-37-23)22-16-21(30-17-20-9-12-29-13-10-20)18-31-26(22)33(25)14-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,16,18,23,30H,5,8,11,14-15,17H2,1H3,(H,32,34)
• InChIKey: OLPCTTYHFFHAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-phenylethyl)-5-[(4-pyridinylmethyl)amino]-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.574925
• LogD (pH = 7.4): 3.6910682
• Log P: 3.6930072
• 摩尔折射率: 142.3595 cm^3
• 极化性: 53.569107 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.87
• LOG S: -6.9
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9