methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 626299
• 分子式: C26H37N5O5
• 平均质量: 499.60248
• 单一同位素质量: 499.27946931
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C26H37N5O5/c1-5-16(2)25(33)29-22-21-13-19(28-18-8-10-30(11-9-18)17(3)32)14-27-24(21)31(23(22)26(34)35-4)15-20-7-6-12-36-20/h13-14,16,18,20,28H,5-12,15H2,1-4H3,(H,29,33)
• InChIKey: YXZXHMXMOBEPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.080362
• LogD (pH = 7.4): 2.0896487
• Log P: 2.0898204
• 摩尔折射率: 138.5759 cm^3
• 极化性: 52.44932 Å^3
• 极化表面积: 114.79 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: 7
• 质子供体: 2
• Log P: 1.85
• LOG S: -5.71
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7