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

• ChemBase编号: 684607
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC(C)C)C
• InChI: InChI=1S/C22H32N4O4/c1-6-14(4)21(27)25-18-17-10-15(24-13(2)3)11-23-20(17)26(19(18)22(28)29-5)12-16-8-7-9-30-16/h10-11,13-14,16,24H,6-9,12H2,1-5H3,(H,25,27)
• InChIKey: FBMYBNQZFFVNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(isopropylamino)-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(isopropylamino)-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: 11.306825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.598908
• LogD (pH = 7.4): 3.6093163
• Log P: 3.6095028
• 摩尔折射率: 118.021 cm^3
• 极化性: 44.5784 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: 4.03
• LOG S: -6.21
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6