6-[(diethylamino)methyl]-N-[2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 685707
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCN1CCOCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCN1CCOCC1)CC
• InChI: InChI=1S/C18H28N6O2/c1-3-22(4-2)13-15-11-20-17-16(12-21-24(17)14-15)18(25)19-5-6-23-7-9-26-10-8-23/h11-12,14H,3-10,13H2,1-2H3,(H,19,25)
• InChIKey: NXLOYIRTJXRVEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.774122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2399
• LogD (pH = 7.4): -0.89779013
• Log P: 0.18244573
• 摩尔折射率: 112.8822 cm^3
• 极化性: 38.514046 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.26
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 8