2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-methoxypyrimidine

• ChemBase编号: 784971
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(N2CCN(c3cc(nc(c3)C)C)CC2)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H21N5O/c1-12-8-14(9-13(2)19-12)20-4-6-21(7-5-20)16-17-10-15(22-3)11-18-16/h8-11H,4-7H2,1-3H3
• InChIKey: UKPKGJIQCFOKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-methoxypyrimidine
• IUPAC传统名: 2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-methoxypyrimidine
• 别名: 2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-5-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.44962093
• LogD (pH = 7.4): -0.14987652
• Log P: 1.4622017
• 摩尔折射率: 87.1348 cm^3
• 极化性: 32.201794 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 2.66
• LOG S: -3.65
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3