1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}-3-methylbutan-1-one

• ChemBase编号: 642090
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(N2CCN(C(=O)CC(C)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)10-14(22)20-6-8-21(9-7-20)16-17-11-13(3)15(18-16)19(4)5/h11-12H,6-10H2,1-5H3
• InChIKey: MHUAGWAHYMMBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}-3-methylbutan-1-one
• 别名: N,N,5-trimethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4960015
• LogD (pH = 7.4): 2.4764159
• Log P: 2.5586257
• 摩尔折射率: 90.978 cm^3
• 极化性: 33.320267 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4