N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 861008
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(cn(nc1)C)CN(C(=O)c1ncc(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(cn1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C14H19N5O2/c1-11-6-16-13(8-15-11)14(20)19(4-5-21-3)10-12-7-17-18(2)9-12/h6-9H,4-5,10H2,1-3H3
• InChIKey: PLUKFWTUUFSZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazine-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54161024
• LogD (pH = 7.4): -0.5415295
• Log P: -0.54152846
• 摩尔折射率: 89.395 cm^3
• 极化性: 29.40576 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.21
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6