4-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 411210
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)C(=O)N2CCOCC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H25N5O2/c1-2-15-13-17(23-16(20-15)3-6-19-23)21-7-4-14(5-8-21)18(24)22-9-11-25-12-10-22/h3,6,13-14H,2,4-5,7-12H2,1H3
• InChIKey: QKIROQBDZMKJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carbonyl)morpholine
• 别名: 5-ethyl-7-[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1771858
• LogD (pH = 7.4): 1.1772326
• Log P: 1.1772332
• 摩尔折射率: 105.7459 cm^3
• 极化性: 36.011158 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.81
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3