5-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 844847
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1c(c(sc1)CCN(Cc1cnc(nc1)N)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N)CCc1scnc1C
• InChI: InChI=1S/C12H17N5S/c1-9-11(18-8-16-9)3-4-17(2)7-10-5-14-12(13)15-6-10/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,15)
• InChIKey: PPANBBLSVVUQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrimidin-2-amine
• 别名: 5-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8941811
• LogD (pH = 7.4): -0.12055139
• Log P: 0.776729
• 摩尔折射率: 74.9734 cm^3
• 极化性: 27.625519 Å^3
• 极化表面积: 67.93 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: 0.4
• LOG S: -0.46
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5