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

• ChemBase编号: 547744
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(Cc1n[nH]c(c1)C1CC1)C)N
• InChI: InChI=1S/C16H22N6O2/c1-9-12(5-6-14(23)24)15(19-16(17)18-9)22(2)8-11-7-13(21-20-11)10-3-4-10/h7,10H,3-6,8H2,1-2H3,(H,20,21)(H,23,24)(H2,17,18,19)
• InChIKey: ZQIGHKUBUWKXBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7358277
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6111301
• LogD (pH = 7.4): -0.7367454
• Log P: -0.61816335
• 摩尔折射率: 92.7318 cm^3
• 极化性: 33.468388 Å^3
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.68
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 7