4-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 579298
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: n1c(N2CCN(Cc3nc(sc3)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H20N6S/c1-10-7-13(18-14(15)16-10)20-5-3-19(4-6-20)8-12-9-21-11(2)17-12/h7,9H,3-6,8H2,1-2H3,(H2,15,16,18)
• InChIKey: WNVQWXXXLHRPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2476665
• LogD (pH = 7.4): 0.46367392
• Log P: 1.1683892
• 摩尔折射率: 86.4919 cm^3
• 极化性: 31.72985 Å^3
• 极化表面积: 71.17 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: 0.93
• LOG S: -1.21
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3