3-(cyclopropylmethyl)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 825033
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)N(C)C)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cnc(nc1)N(C)C)CC1CC1
• InChI: InChI=1S/C17H26N4O2/c1-20(2)16-18-9-14(10-19-16)11-21-7-3-6-17(12-21,15(22)23)8-13-4-5-13/h9-10,13H,3-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: OHQBGVXSWSUDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0582175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45548582
• LogD (pH = 7.4): -0.46654794
• Log P: -0.4549394
• 摩尔折射率: 90.3169 cm^3
• 极化性: 34.205982 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.41
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6