1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 637129
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1c(N2CCN(C(=O)CCc3c(ncs3)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C16H22N6OS/c1-11-9-14(20-16(17)19-11)21-5-7-22(8-6-21)15(23)4-3-13-12(2)18-10-24-13/h9-10H,3-8H2,1-2H3,(H2,17,19,20)
• InChIKey: DHYLSKNPBVSJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-methyl-6-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82935685
• LogD (pH = 7.4): 0.3184084
• Log P: 1.0089918
• 摩尔折射率: 96.0845 cm^3
• 极化性: 35.12871 Å^3
• 极化表面积: 88.24 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: 0.66
• LOG S: -2.29
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4