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

• ChemBase编号: 858990
• 分子式: C17H25N7S
• 平均质量: 359.4923
• 单一同位素质量: 359.18921484
• SMILES: n1c(N2CCC(N3CCN(c4nccs4)CC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H25N7S/c1-13-12-15(21-16(18)20-13)23-5-2-14(3-6-23)22-7-9-24(10-8-22)17-19-4-11-25-17/h4,11-12,14H,2-3,5-10H2,1H3,(H2,18,20,21)
• InChIKey: ANPWGUUQAZWOII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1125727
• LogD (pH = 7.4): 0.7049312
• Log P: 1.8415558
• 摩尔折射率: 103.3837 cm^3
• 极化性: 37.743286 Å^3
• 极化表面积: 74.41 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: 1.05
• LOG S: -1.71
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3