(2R)-2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide

• ChemBase编号: 440521
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12c(C(=O)N[C@@H](C(=O)N)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@@H](C(=O)N)C)CC
• InChI: InChI=1S/C15H22N6O2/c1-4-20(5-2)8-11-6-17-14-12(7-18-21(14)9-11)15(23)19-10(3)13(16)22/h6-7,9-10H,4-5,8H2,1-3H3,(H2,16,22)(H,19,23)/t10-/m1/s1
• InChIKey: ARSFWNVZFYHUHJ-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide
• IUPAC传统名: (2R)-2-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide
• 别名: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.837367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2026224
• LogD (pH = 7.4): -1.442216
• Log P: -0.37789342
• 摩尔折射率: 98.1893 cm^3
• 极化性: 32.73372 Å^3
• 极化表面积: 105.62 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.99
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 7