N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase编号: 731437
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4O/c1-13-8-21-17(10-20-13)18(24)22-9-14-6-7-23(11-14)12-15-4-2-3-5-16(15)19/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,22,24)
• InChIKey: MAKLXNNQFHPZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4601648
• LogD (pH = 7.4): 0.31071404
• Log P: 1.0810078
• 摩尔折射率: 90.3371 cm^3
• 极化性: 34.248905 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5