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

• ChemBase编号: 649195
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCc1n(ccn1)C(C)C
• Canonical SMILES: OC(=O)CCc1c(NCc2nccn2C(C)C)nc(nc1C)N
• InChI: InChI=1S/C15H22N6O2/c1-9(2)21-7-6-17-12(21)8-18-14-11(4-5-13(22)23)10(3)19-15(16)20-14/h6-7,9H,4-5,8H2,1-3H3,(H,22,23)(H3,16,18,19,20)
• InChIKey: CKJVXVFOWJEPDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6132684
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.781941
• LogD (pH = 7.4): -1.3928082
• Log P: -1.3540614
• 摩尔折射率: 89.3346 cm^3
• 极化性: 32.358063 Å^3
• 极化表面积: 118.95 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: 0.97
• LOG S: -2.22
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 7