1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-methylpiperidin-4-amine

• ChemBase编号: 715157
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H28N6O/c1-4-22(5-2)12-14-10-20-17-16(11-21-24(17)13-14)18(25)23-8-6-15(19-3)7-9-23/h10-11,13,15,19H,4-9,12H2,1-3H3
• InChIKey: RYRYYPWVFMZQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-methylpiperidin-4-amine
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-methylpiperidin-4-amine
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.807007
• LogD (pH = 7.4): -3.60523
• Log P: 0.2497359
• 摩尔折射率: 110.8417 cm^3
• 极化性: 37.808327 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.68
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6