2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide

• ChemBase编号: 818292
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-10-13(17(23)19-11(2)18-10)9-16(22)21-15-4-3-14(15)20-12-5-7-24-8-6-12/h12,14-15,20H,3-9H2,1-2H3,(H,21,22)(H,18,19,23)/t14-,15+/m1/s1
• InChIKey: QJCWHNOPYHNHFG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.080254
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4291334
• LogD (pH = 7.4): -3.3833873
• Log P: -2.0787618
• 摩尔折射率: 90.5925 cm^3
• 极化性: 35.008343 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.04
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5