5-methyl-N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)pyrazine-2-carboxamide

• ChemBase编号: 405278
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(c[nH]c1C)CN1CC(CCNC(=O)c2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)NCCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H26N6O/c1-13-8-22-17(10-20-13)18(25)19-6-5-15-4-3-7-24(11-15)12-16-9-21-14(2)23-16/h8-10,15H,3-7,11-12H2,1-2H3,(H,19,25)(H,21,23)
• InChIKey: KUYVQEUKKHSFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.306015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4813802
• LogD (pH = 7.4): -0.849728
• Log P: -0.12804693
• 摩尔折射率: 96.2948 cm^3
• 极化性: 36.8504 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -0.06
• LOG S: -2.96
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6