5-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]pyrazine-2-carboxamide

• ChemBase编号: 725121
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(c1ncc(nc1)C)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(c1ncc(nc1)C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C15H22N4O2/c1-10-8-17-14(9-16-10)15(20)19-13-3-2-12(13)18-11-4-6-21-7-5-11/h8-9,11-13,18H,2-7H2,1H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: CULJQWLWCVNYED-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.961504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9396503
• LogD (pH = 7.4): -2.9567995
• Log P: -0.7484479
• 摩尔折射率: 78.0201 cm^3
• 极化性: 30.499552 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.35
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4