methyl (2S)-2-cyclopropyl-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}acetate

• ChemBase编号: 622084
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](C1CC1)Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C17H20N4O2/c1-10-4-7-13(11(2)19-10)14-8-9-18-17(20-14)21-15(12-5-6-12)16(22)23-3/h4,7-9,12,15H,5-6H2,1-3H3,(H,18,20,21)/t15-/m0/s1
• InChIKey: YQNJZWAHAZILSX-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-cyclopropyl-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}acetate
• IUPAC传统名: methyl (2S)-2-cyclopropyl-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}acetate
• 别名: methyl (2S)-cyclopropyl{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• Acid pKa: 15.347549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4125862
• LogD (pH = 7.4): 1.8845509
• Log P: 1.8958541
• 摩尔折射率: 87.1934 cm^3
• 极化性: 34.337124 Å^3
• 极化表面积: 77.0 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: 2.42
• LOG S: -3.54
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6