4-(4-methyl-1H-pyrazol-1-yl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-4-carboxylic acid

• ChemBase编号: 746244
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)22-17-19-9-15(10-20-17)12-23-6-4-18(5-7-23,16(25)26)24-11-14(3)8-21-24/h8-11,13H,4-7,12H2,1-3H3,(H,25,26)(H,19,20,22)
• InChIKey: DLBQNTPXKDZKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9704883
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3567317
• LogD (pH = 7.4): -1.433565
• Log P: -1.3583009
• 摩尔折射率: 112.1622 cm^3
• 极化性: 37.59152 Å^3
• 极化表面积: 96.17 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: 1.24
• LOG S: -4.94
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6