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

• ChemBase编号: 764208
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCCN1CC(=O)NCC1
• Canonical SMILES: OC(=O)CCc1c(NCCCN2CCNC(=O)C2)nc(nc1C)N
• InChI: InChI=1S/C15H24N6O3/c1-10-11(3-4-13(23)24)14(20-15(16)19-10)18-5-2-7-21-8-6-17-12(22)9-21/h2-9H2,1H3,(H,17,22)(H,23,24)(H3,16,18,19,20)
• InChIKey: AANPMUWXAULYBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.730683
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -4.0632143
• LogD (pH = 7.4): -3.3077242
• Log P: -3.3039713
• 摩尔折射率: 92.0951 cm^3
• 极化性: 33.598965 Å^3
• 极化表面积: 133.47 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: 6
• 质子供体: 4
• Log P: -0.95
• LOG S: -2.36
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 8