4-methyl-6-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 436180
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1c(N2CCN(Cc3sc(nc3)c3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H22N6S/c1-14-11-17(23-19(20)22-14)25-9-7-24(8-10-25)13-16-12-21-18(26-16)15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3,(H2,20,22,23)
• InChIKey: RIVGTHKGDXKOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

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): -0.32162458
• LogD (pH = 7.4): 2.2489498
• Log P: 3.1210623
• 摩尔折射率: 117.4591 cm^3
• 极化性: 40.225296 Å^3
• 极化表面积: 71.17 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: 2.53
• LOG S: -3.02
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4