1-methyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 520767
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C1(N(CCN(C1)Cc1cnc(nc1)NCCC)C)C(=O)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H23N5O2/c1-3-4-15-14-16-7-11(8-17-14)9-19-6-5-18(2)12(10-19)13(20)21/h7-8,12H,3-6,9-10H2,1-2H3,(H,20,21)(H,15,16,17)
• InChIKey: KOMOOYPSFZHNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: -0.19115397
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.170013
• LogD (pH = 7.4): -2.1952965
• Log P: -2.1703527
• 摩尔折射率: 82.5574 cm^3
• 极化性: 30.946972 Å^3
• 极化表面积: 81.59 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.2
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6