4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl)morpholine

• ChemBase编号: 508062
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(N2CCOCC2)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(C2)N2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H25N5O/c1-12-10-16(22-17(18-12)13(2)14(3)19-22)21-5-4-15(11-21)20-6-8-23-9-7-20/h10,15H,4-9,11H2,1-3H3
• InChIKey: MHJNFKIKTUBIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl)morpholine
• 别名: 2,3,5-trimethyl-7-(3-morpholin-4-ylpyrrolidin-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): -0.012392385
• LogD (pH = 7.4): 1.2620533
• Log P: 1.3748151
• 摩尔折射率: 101.3399 cm^3
• 极化性: 34.304543 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.5
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 2