N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methyl-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 775903
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N(Cc1ccncc1)CC1CCN(CC1)CCOC)c1ncc(nc1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnc(cn1)C)Cc1ccncc1
• InChI: InChI=1S/C21H29N5O2/c1-17-13-24-20(14-23-17)21(27)26(15-18-3-7-22-8-4-18)16-19-5-9-25(10-6-19)11-12-28-2/h3-4,7-8,13-14,19H,5-6,9-12,15-16H2,1-2H3
• InChIKey: LIXQUGWTWQXXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methyl-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methyl-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methyl-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.91502
• LogD (pH = 7.4): -1.1423192
• Log P: 0.30034593
• 摩尔折射率: 108.6038 cm^3
• 极化性: 41.742462 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.2
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8