3-[2-amino-4-methyl-6-(3-phenylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 568906
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(NCC1)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCNC(C1)c1ccccc1)N
• InChI: InChI=1S/C18H23N5O2/c1-12-14(7-8-16(24)25)17(22-18(19)21-12)23-10-9-20-15(11-23)13-5-3-2-4-6-13/h2-6,15,20H,7-11H2,1H3,(H,24,25)(H2,19,21,22)
• InChIKey: WAWBAKRAVHIQJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.704215
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1419013
• LogD (pH = 7.4): -0.8180911
• Log P: -0.57212704
• 摩尔折射率: 97.6491 cm^3
• 极化性: 36.375 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.65
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5