methyl (2S)-2-cyclopropyl-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}acetate

• ChemBase编号: 770011
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: n1c(nc(cc1N[C@@H](C1CC1)C(=O)OC)C)N(C)C
• Canonical SMILES: COC(=O)[C@H](C1CC1)Nc1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C13H20N4O2/c1-8-7-10(16-13(14-8)17(2)3)15-11(9-5-6-9)12(18)19-4/h7,9,11H,5-6H2,1-4H3,(H,14,15,16)/t11-/m0/s1
• InChIKey: XVZUNUCRLPMDOT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-cyclopropyl-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}acetate
• IUPAC传统名: methyl (2S)-2-cyclopropyl-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}acetate
• 别名: methyl (2S)-cyclopropyl{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5657214
• LogD (pH = 7.4): 1.6503855
• Log P: 1.6515821
• 摩尔折射率: 74.7367 cm^3
• 极化性: 27.371428 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6