3-{2-amino-4-methyl-6-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

• ChemBase编号: 547894
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(CC1)Cn1cccn1)N
• InChI: InChI=1S/C17H24N6O2/c1-12-14(3-4-15(24)25)16(21-17(18)20-12)22-9-5-13(6-10-22)11-23-8-2-7-19-23/h2,7-8,13H,3-6,9-11H2,1H3,(H,24,25)(H2,18,20,21)
• InChIKey: WCDLROIPNZAHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-methyl-6-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-methyl-6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-methyl-6-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.060567
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.63629276
• LogD (pH = 7.4): -0.7608038
• Log P: -0.64649624
• 摩尔折射率: 107.8533 cm^3
• 极化性: 35.302845 Å^3
• 极化表面积: 110.16 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: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -3.41
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6