2-methyl-5-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 557404
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C16H21N5O/c1-12-8-19-15(9-18-12)16(22)21-6-3-4-14(11-21)10-20-7-5-17-13(20)2/h5,7-9,14H,3-4,6,10-11H2,1-2H3
• InChIKey: ADMYTBPODSCOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-methyl-5-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1191944
• LogD (pH = 7.4): -0.35074207
• Log P: -0.10657539
• 摩尔折射率: 83.3679 cm^3
• 极化性: 31.648144 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3