N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 352267
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: N(C(=O)c1ncc(nc1)C)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnc(cn1)C)CC1CCCN1CC
• InChI: InChI=1S/C22H37N5O2/c1-4-26-9-5-6-20(26)17-27(22(28)21-15-23-18(2)14-24-21)16-19-7-10-25(11-8-19)12-13-29-3/h14-15,19-20H,4-13,16-17H2,1-3H3
• InChIKey: YMPFTOXMAKRVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methylpyrazine-2-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.2806396
• LogD (pH = 7.4): -1.8532583
• Log P: 0.63456225
• 摩尔折射率: 116.127 cm^3
• 极化性: 44.895912 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 1.44
• LOG S: -0.48
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7