2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(2,6-dimethylpyridin-3-yl)pyrimidine

• ChemBase编号: 766320
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(N2C[C@H](NC[C@@H]2C)C)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C17H23N5/c1-11-5-6-15(14(4)20-11)16-7-8-18-17(21-16)22-10-12(2)19-9-13(22)3/h5-8,12-13,19H,9-10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: LXLBTGXESGUKQU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• IUPAC传统名: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• 别名: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(2,6-dimethylpyridin-3-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2889485
• LogD (pH = 7.4): 0.68316776
• Log P: 2.2119305
• 摩尔折射率: 88.4802 cm^3
• 极化性: 35.135754 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.93
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2