3-(2-amino-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 459556
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(CCCn1nc(cc1C)C)C)N
• InChI: InChI=1S/C17H26N6O2/c1-11-10-12(2)23(21-11)9-5-8-22(4)16-14(6-7-15(24)25)13(3)19-17(18)20-16/h10H,5-9H2,1-4H3,(H,24,25)(H2,18,19,20)
• InChIKey: YLPSAXUGQOMIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-{2-amino-4-[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.125601
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.71795535
• LogD (pH = 7.4): -0.83338106
• Log P: -0.7258204
• 摩尔折射率: 110.2099 cm^3
• 极化性: 35.866177 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 8