2-(dimethylamino)-4-methyl-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 399813
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12n(cc(n1)CNC(=O)c1c(nc(nc1)N(C)C)C)c(cs2)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1cn2c(n1)scc2C
• InChI: InChI=1S/C15H18N6OS/c1-9-8-23-15-19-11(7-21(9)15)5-16-13(22)12-6-17-14(20(3)4)18-10(12)2/h6-8H,5H2,1-4H3,(H,16,22)
• InChIKey: UNSYHMBJBICYPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8464128
• LogD (pH = 7.4): 0.8674881
• Log P: 0.8677631
• 摩尔折射率: 102.358 cm^3
• 极化性: 32.863846 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.45
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4