1-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 441733
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: C1(C(=O)N)CN(CCNc2cc(C3CC3)ncn2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H23N5O/c16-15(21)12-2-1-6-20(9-12)7-5-17-14-8-13(11-3-4-11)18-10-19-14/h8,10-12H,1-7,9H2,(H2,16,21)(H,17,18,19)
• InChIKey: LNVBVVHKHOBGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.843359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6452682
• LogD (pH = 7.4): -0.7133158
• Log P: 0.46885753
• 摩尔折射率: 83.2895 cm^3
• 极化性: 31.138355 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.54
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6