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

• ChemBase编号: 396820
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: n1c(N2CCC(CC2)NCCc2nc(sc2)C(C)C)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H28N6S/c1-12(2)17-22-15(11-25-17)4-7-20-14-5-8-24(9-6-14)16-10-13(3)21-18(19)23-16/h10-12,14,20H,4-9H2,1-3H3,(H2,19,21,23)
• InChIKey: AZZULPUSGWFMGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5955515
• LogD (pH = 7.4): -0.52982885
• Log P: 2.4455626
• 摩尔折射率: 104.499 cm^3
• 极化性: 38.999218 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.72
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6