3-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 786906
• 分子式: C16H22ClN5O2
• 平均质量: 351.83118
• 单一同位素质量: 351.14620265
• SMILES: c12n(nc(c1Cl)C(=O)NCCN1C(CO)CCCC1)cc(cn2)C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C16H22ClN5O2/c1-11-8-19-15-13(17)14(20-22(15)9-11)16(24)18-5-7-21-6-3-2-4-12(21)10-23/h8-9,12,23H,2-7,10H2,1H3,(H,18,24)
• InChIKey: JEVRPTNCIFYHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.177315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7387892
• LogD (pH = 7.4): 0.9741783
• Log P: 1.4692811
• 摩尔折射率: 103.3463 cm^3
• 极化性: 35.144802 Å^3
• 极化表面积: 82.76 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.9
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5