1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 393894
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nc(N2CC(C(=O)O)(CC=C)CCC2)cc(n1)N)N1CCOCC1
• Canonical SMILES: C=CCC1(CCCN(C1)c1cc(N)nc(n1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-2-4-17(15(23)24)5-3-6-22(12-17)14-11-13(18)19-16(20-14)21-7-9-25-10-8-21/h2,11H,1,3-10,12H2,(H,23,24)(H2,18,19,20)
• InChIKey: SGESFCTYYIQOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9652455
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.33502302
• LogD (pH = 7.4): -0.31980944
• Log P: 0.35864112
• 摩尔折射率: 97.9024 cm^3
• 极化性: 35.45199 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 2.22
• LOG S: -3.23
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5