4-[2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)ethyl]morpholine

• ChemBase编号: 843299
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-15-16(14-19-17-2-3-20-24(15)17)18(25)23-8-6-21(7-9-23)4-5-22-10-12-26-13-11-22/h2-3,14H,4-13H2,1H3
• InChIKey: WESZFTDMUCNDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)ethyl]morpholine
• 别名: 7-methyl-6-{[4-(2-morpholin-4-ylethyl)piperazin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0905905
• LogD (pH = 7.4): -0.49758223
• Log P: -0.20220998
• 摩尔折射率: 110.9388 cm^3
• 极化性: 37.71452 Å^3
• 极化表面积: 66.21 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: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.57
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4