4-(cyclopropylmethyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 785243
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(N2CCC(C(=O)O)(CC3CC3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C14H21N5O2/c15-10-7-11(18-13(16)17-10)19-5-3-14(4-6-19,12(20)21)8-9-1-2-9/h7,9H,1-6,8H2,(H,20,21)(H4,15,16,17,18)
• InChIKey: OSIGSSUAODYCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(cyclopropylmethyl)-1-(2,6-diaminopyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.047593
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.44505355
• LogD (pH = 7.4): -0.871167
• Log P: -0.47037238
• 摩尔折射率: 81.956 cm^3
• 极化性: 29.4782 Å^3
• 极化表面积: 118.36 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: 4
• 质子供体: 3
• Log P: 1.14
• LOG S: -1.9
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 4