methyl 5-(cyclohexylamino)-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 345973
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCC1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C22H30N4O4/c1-14(27)24-19-18-11-16(25-15-7-4-3-5-8-15)12-23-21(18)26(20(19)22(28)29-2)13-17-9-6-10-30-17/h11-12,15,17,25H,3-10,13H2,1-2H3,(H,24,27)
• InChIKey: LEZLSJZXWLLZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclohexylamino)-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclohexylamino)-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(cyclohexylamino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.937517
• LogD (pH = 7.4): 2.9471393
• Log P: 2.9472997
• 摩尔折射率: 116.0654 cm^3
• 极化性: 43.85641 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.22
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6