methyl 3-amino-6-chloro-5-[(cyclopropylmethyl)amino]pyrazine-2-carboxylate

• ChemBase编号: 86048
• 分子式: C10H13ClN4O2
• 平均质量: 256.68882
• 单一同位素质量: 256.07270336
• SMILES: n1c(c(nc(c1Cl)NCC1CC1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)NCC1CC1
• InChI: InChI=1S/C10H13ClN4O2/c1-17-10(16)6-8(12)15-9(7(11)14-6)13-4-5-2-3-5/h5H,2-4H2,1H3,(H3,12,13,15)
• InChIKey: DOSXIGWPGFLMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-6-chloro-5-[(cyclopropylmethyl)amino]pyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-6-chloro-5-[(cyclopropylmethyl)amino]pyrazine-2-carboxylate
• 别名: methyl 3-amino-6-chloro-5-[(cyclopropylmethyl)amino]pyrazine-2-carboxylate

登记号

• MDL号: MFCD01567079
• PubChem SID: 162073164
• PubChem CID: 620558

理论计算性质

• Acid pKa: 15.875045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8147713
• LogD (pH = 7.4): 1.8147943
• Log P: 1.8147947
• 摩尔折射率: 66.7268 cm^3
• 极化性: 23.956976 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true