methyl 3-benzamido-5-{[(2E)-4-methylpent-2-en-1-yl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 634148
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC/C=C/C(C)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC/C=C/C(C)C
• InChI: InChI=1S/C27H32N4O4/c1-18(2)9-7-13-28-20-15-22-23(30-26(32)19-10-5-4-6-11-19)24(27(33)34-3)31(25(22)29-16-20)17-21-12-8-14-35-21/h4-7,9-11,15-16,18,21,28H,8,12-14,17H2,1-3H3,(H,30,32)/b9-7+
• InChIKey: WJNFPWZWSJKQLZ-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(2E)-4-methylpent-2-en-1-yl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(2E)-4-methylpent-2-en-1-yl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-{[(2E)-4-methyl-2-penten-1-yl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8428745
• LogD (pH = 7.4): 4.851564
• Log P: 4.851676
• 摩尔折射率: 139.7075 cm^3
• 极化性: 52.050594 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.55
• LOG S: -8.06
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8