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

• ChemBase编号: 408709
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(C(=O)O)(CN(c2cc(ncn2)NCCO)CCC1)CC=C
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-2-4-15(14(21)22)5-3-7-19(10-15)13-9-12(16-6-8-20)17-11-18-13/h2,9,11,20H,1,3-8,10H2,(H,21,22)(H,16,17,18)
• InChIKey: PGJAIXFTZQRWJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.933077
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6660824
• LogD (pH = 7.4): -1.1358693
• Log P: -0.64691466
• 摩尔折射率: 86.239 cm^3
• 极化性: 31.277042 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.98
• LOG S: -2.73
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7