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

• ChemBase编号: 436472
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCC1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC1CCC1)C
• InChI: InChI=1S/C23H32N4O4/c1-4-14(2)22(28)26-19-18-11-16(25-15-7-5-8-15)12-24-21(18)27(20(19)23(29)30-3)13-17-9-6-10-31-17/h11-12,14-15,17,25H,4-10,13H2,1-3H3,(H,26,28)
• InChIKey: LZJSGXBRBYGUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.306823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7364805
• LogD (pH = 7.4): 3.7460773
• Log P: 3.746253
• 摩尔折射率: 120.6658 cm^3
• 极化性: 45.6934 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7