3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)propanamide

• ChemBase编号: 652479
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CCn1c(=O)nc(cc1C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C15H18N6O2S/c1-9-6-10(2)20(14(23)17-9)5-4-13(22)16-7-12-8-21-15(18-12)24-11(3)19-21/h6,8H,4-5,7H2,1-3H3,(H,16,22)
• InChIKey: HLMAVGSDZHTUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.791005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.096045956
• LogD (pH = 7.4): -0.09441283
• Log P: -0.09439195
• 摩尔折射率: 111.8562 cm^3
• 极化性: 33.554977 Å^3
• 极化表面积: 91.96 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.07
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 5