4-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 783036
• 分子式: C11H12N6S
• 平均质量: 260.31818
• 单一同位素质量: 260.08441541
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C11H12N6S/c1-7-3-4-12-10(14-7)13-5-9-6-17-11(15-9)18-8(2)16-17/h3-4,6H,5H2,1-2H3,(H,12,13,14)
• InChIKey: DWLZHGHASUEEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidin-2-amine
• 别名: 4-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.061219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0451834
• LogD (pH = 7.4): 1.0707949
• Log P: 1.0711309
• 摩尔折射率: 91.5358 cm^3
• 极化性: 25.463566 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.41
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3