1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 579666
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(N2CC(C(=O)O)(CCC2)CC)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CCC1(CCCN(C1)c1nc(N)nc(c1)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C17H28N6O2/c1-3-17(15(24)25)5-4-6-23(12-17)14-11-13(19-16(18)20-14)22-9-7-21(2)8-10-22/h11H,3-10,12H2,1-2H3,(H,24,25)(H2,18,19,20)
• InChIKey: QSDOJPQBSIWDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6385484
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1706752
• LogD (pH = 7.4): -0.45452467
• Log P: -0.39276126
• 摩尔折射率: 100.2329 cm^3
• 极化性: 36.50401 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.26
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4