2-(5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 532944
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(CC(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc(nc1C)N)C
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H24N6O3/c1-10-14(11(2)21-18(19)20-10)9-16(25)24-5-3-12(4-6-24)15-7-13(22-23-15)8-17(26)27/h7,12H,3-6,8-9H2,1-2H3,(H,22,23)(H,26,27)(H2,19,20,21)
• InChIKey: UHYAEIUGWXTIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: (5-{1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0288124
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.707742
• LogD (pH = 7.4): -3.2236135
• Log P: -1.4704835
• 摩尔折射率: 100.838 cm^3
• 极化性: 37.25129 Å^3
• 极化表面积: 138.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.1
• 极化表面积: 138.09 Å^2
• 可自由旋转的化学键: 5