methyl (2S)-2-cyclopropyl-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}acetate

• ChemBase编号: 572142
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(nc(c(C(=O)N[C@@H](C2CC2)C(=O)OC)cn1)C)N(C)C
• Canonical SMILES: COC(=O)[C@H](C1CC1)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C14H20N4O3/c1-8-10(7-15-14(16-8)18(2)3)12(19)17-11(9-5-6-9)13(20)21-4/h7,9,11H,5-6H2,1-4H3,(H,17,19)/t11-/m0/s1
• InChIKey: YPQDNQKFGLLWJE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-cyclopropyl-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}acetate
• IUPAC传统名: methyl (2S)-2-cyclopropyl-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}acetate
• 别名: methyl (2S)-cyclopropyl({[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 14.128767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65767753
• LogD (pH = 7.4): 0.6586503
• Log P: 0.6586628
• 摩尔折射率: 78.2045 cm^3
• 极化性: 29.12395 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.49
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6