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

• ChemBase编号: 575233
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCc1c[nH]c2c1cccc2)C(=O)OC)C
• InChI: InChI=1S/C25H29N5O3/c1-5-15(2)28-18-12-20-22(29-16(3)31)23(25(32)33-4)30(24(20)27-14-18)11-10-17-13-26-21-9-7-6-8-19(17)21/h6-9,12-15,26,28H,5,10-11H2,1-4H3,(H,29,31)
• InChIKey: VBGRDDXKCGMZRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467033
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.1265283
• LogD (pH = 7.4): 4.1370697
• Log P: 4.137242
• 摩尔折射率: 130.942 cm^3
• 极化性: 50.111366 Å^3
• 极化表面积: 101.04 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: 5
• 质子供体: 3
• Log P: 5.03
• LOG S: -7.07
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 7