3-chloro-N,6-dimethyl-N-[2-(morpholin-4-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 621917
• 分子式: C16H22ClN5O2
• 平均质量: 351.83118
• 单一同位素质量: 351.14620265
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)c1nn2c(c1Cl)ncc(c2)C)C
• InChI: InChI=1S/C16H22ClN5O2/c1-11-8-18-15-13(17)14(19-22(15)9-11)16(23)20(3)10-12(2)21-4-6-24-7-5-21/h8-9,12H,4-7,10H2,1-3H3
• InChIKey: OGAYYMVJLUWHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N,6-dimethyl-N-[2-(morpholin-4-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N,6-dimethyl-N-[2-(morpholin-4-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N,6-dimethyl-N-(2-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9451695
• LogD (pH = 7.4): 1.647976
• Log P: 1.6710005
• 摩尔折射率: 103.6318 cm^3
• 极化性: 35.214367 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.95
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4