1-methyl-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 701803
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(N(CCN(C1)Cc1cnc(nc1)c1c(C)cccc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-3-4-6-15(13)17-19-9-14(10-20-17)11-22-8-7-21(2)16(12-22)18(23)24/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: AYKQFFBKEAYRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5307962
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5639068
• LogD (pH = 7.4): -0.58776486
• Log P: -0.56394804
• 摩尔折射率: 103.5973 cm^3
• 极化性: 36.299534 Å^3
• 极化表面积: 69.56 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.71
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4