1-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 732799
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: Cc1cc(NCCN2CCCC(C2)C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H26N6O/c1-11-9-15(23-17(20-11)12(2)13(3)21-23)19-6-8-22-7-4-5-14(10-22)16(18)24/h9,14,19H,4-8,10H2,1-3H3,(H2,18,24)
• InChIKey: BKOILYQADHSUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.113123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.615295
• LogD (pH = 7.4): -0.9192934
• Log P: 0.4319235
• 摩尔折射率: 105.5141 cm^3
• 极化性: 35.55581 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5