3-(2-amino-4-methyl-6-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid

• ChemBase编号: 780898
• 分子式: C13H20N6O3
• 平均质量: 308.3363
• 单一同位素质量: 308.15968853
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCN1C(=O)NCC1
• Canonical SMILES: OC(=O)CCc1c(NCCN2CCNC2=O)nc(nc1C)N
• InChI: InChI=1S/C13H20N6O3/c1-8-9(2-3-10(20)21)11(18-12(14)17-8)15-4-6-19-7-5-16-13(19)22/h2-7H2,1H3,(H,16,22)(H,20,21)(H3,14,15,17,18)
• InChIKey: VQERIVAJCYPSIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9106827
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.0119948
• LogD (pH = 7.4): -3.1121125
• Log P: -3.0198085
• 摩尔折射率: 82.2708 cm^3
• 极化性: 29.579725 Å^3
• 极化表面积: 133.47 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: 4
• Log P: 0.1
• LOG S: -2.32
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 7