N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 443474
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C15H19N5O/c1-10-4-3-5-17-14(10)11(2)18-15(21)12-9-20-7-6-16-8-13(20)19-12/h3-5,9,11,16H,6-8H2,1-2H3,(H,18,21)/t11-/m0/s1
• InChIKey: WHBDUBUYXXOVGI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.280428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48949224
• LogD (pH = 7.4): 0.6074074
• Log P: 0.6690671
• 摩尔折射率: 79.5872 cm^3
• 极化性: 30.37099 Å^3
• 极化表面积: 71.84 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: 2
• Log P: -0.01
• LOG S: -1.28
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3