1-(pyridin-2-ylmethyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine

• ChemBase编号: 513588
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(Cc2ncccc2)CC1)C
• Canonical SMILES: Cc1cc(NC2CCN(CC2)Cc2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H26N6/c1-14-12-19(26-20(22-14)15(2)16(3)24-26)23-17-7-10-25(11-8-17)13-18-6-4-5-9-21-18/h4-6,9,12,17,23H,7-8,10-11,13H2,1-3H3
• InChIKey: QCFVXHUUYUJUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-N-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• 别名: 2,3,5-trimethyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2028004
• LogD (pH = 7.4): 1.3473699
• Log P: 1.6062822
• 摩尔折射率: 114.8295 cm^3
• 极化性: 39.348427 Å^3
• 极化表面积: 58.35 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: 1
• Log P: 2.37
• LOG S: -1.47
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 4