methyl 3-acetamido-5-[(4-hydroxybutan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 701006
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCO)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCc1c[nH]c2c1cccc2)C(=O)OC)C
• InChI: InChI=1S/C25H29N5O4/c1-15(9-11-31)28-18-12-20-22(29-16(2)32)23(25(33)34-3)30(24(20)27-14-18)10-8-17-13-26-21-7-5-4-6-19(17)21/h4-7,12-15,26,28,31H,8-11H2,1-3H3,(H,29,32)
• InChIKey: ZKVKCJJPVBKTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(4-hydroxybutan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(4-hydroxybutan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-hydroxy-1-methylpropyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467018
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.617397
• LogD (pH = 7.4): 2.6276014
• Log P: 2.6277692
• 摩尔折射率: 132.8271 cm^3
• 极化性: 50.726818 Å^3
• 极化表面积: 121.27 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: 6
• 质子供体: 4
• Log P: 3.58
• LOG S: -6.27
• 极化表面积: 121.27 Å^2
• 可自由旋转的化学键: 9