1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 454805
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: C1(C(=O)O)(CN(c2cc(ncn2)NCCO)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)c1ncnc(c1)NCCO)C(=O)O
• InChI: InChI=1S/C16H26N4O4/c1-24-9-3-5-16(15(22)23)4-2-7-20(11-16)14-10-13(17-6-8-21)18-12-19-14/h10,12,21H,2-9,11H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: GFNPRIKVACFRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9514055
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.1533641
• LogD (pH = 7.4): -1.623425
• Log P: -1.1339446
• 摩尔折射率: 92.8748 cm^3
• 极化性: 34.0867 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.25
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 9