2-ethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidine

• ChemBase编号: 696251
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H23N5O/c1-3-17-20-11-15(12-21-17)18(24)23-9-7-22(8-10-23)13-16-14(2)5-4-6-19-16/h4-6,11-12H,3,7-10,13H2,1-2H3
• InChIKey: RRFIZNPJCFDETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0597657
• LogD (pH = 7.4): 1.4235239
• Log P: 1.4308721
• 摩尔折射率: 93.8702 cm^3
• 极化性: 35.44575 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.11
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4