ethyl 3,5-dimethyl-4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 684374
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)NC1CCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C21H28N4O3/c1-4-28-21(27)19-14(2)18(15(3)23-19)20(26)24-17-9-7-11-25(13-17)12-16-8-5-6-10-22-16/h5-6,8,10,17,23H,4,7,9,11-13H2,1-3H3,(H,24,26)
• InChIKey: BZDWMBUIYSEKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-({[1-(2-pyridinylmethyl)-3-piperidinyl]amino}carbonyl)-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.2201395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0702133
• LogD (pH = 7.4): 2.1300035
• Log P: 2.1931968
• 摩尔折射率: 108.798 cm^3
• 极化性: 41.21961 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.17
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5