2-(dimethylamino)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 825478
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12n(cc(n1)CCNC(=O)c1c(nc(nc1)N(C)C)C)ccs2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H18N6OS/c1-10-12(8-17-14(18-10)20(2)3)13(22)16-5-4-11-9-21-6-7-23-15(21)19-11/h6-9H,4-5H2,1-3H3,(H,16,22)
• InChIKey: MYLMNFNBABVRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.098901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8848502
• LogD (pH = 7.4): 0.9049525
• Log P: 0.90521455
• 摩尔折射率: 101.9077 cm^3
• 极化性: 32.942123 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.99
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5