N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 588549
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C15H20N6O/c1-20-6-5-17-14(20)13(10-2-3-10)19-15(22)11-9-21-7-4-16-8-12(21)18-11/h5-6,9-10,13,16H,2-4,7-8H2,1H3,(H,19,22)
• InChIKey: CSXCVYKOYHGHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.266557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7228577
• LogD (pH = 7.4): -0.18188405
• Log P: -0.10601194
• 摩尔折射率: 81.597 cm^3
• 极化性: 31.057829 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -1.93
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4