2-(2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 532751
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(nccc1C1CCN(Cc2c(OCC(=O)O)cccc2)CC1)N
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H22N4O3/c19-18-20-8-5-15(21-18)13-6-9-22(10-7-13)11-14-3-1-2-4-16(14)25-12-17(23)24/h1-5,8,13H,6-7,9-12H2,(H,23,24)(H2,19,20,21)
• InChIKey: TWKQKUFEJPJUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3737392
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1763645
• LogD (pH = 7.4): -1.2041594
• Log P: -1.1692941
• 摩尔折射率: 94.8469 cm^3
• 极化性: 35.925728 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -4.21
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6