1-{3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]propyl}piperidine-3-carboxamide

• ChemBase编号: 665025
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1c(c(c(nc1N)CC)C)NCCCN1CC(C(=O)N)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C16H28N6O/c1-3-13-11(2)15(21-16(18)20-13)19-7-5-9-22-8-4-6-12(10-22)14(17)23/h12H,3-10H2,1-2H3,(H2,17,23)(H3,18,19,20,21)
• InChIKey: TYXJTGFYAXQSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]propyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]propyl}piperidine-3-carboxamide
• 别名: 1-{3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]propyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.237186
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.2104053
• LogD (pH = 7.4): -1.4801711
• Log P: 0.8128383
• 摩尔折射率: 95.0702 cm^3
• 极化性: 34.772694 Å^3
• 极化表面积: 110.16 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: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.03
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 7