4-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)morpholine

• ChemBase编号: 634498
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(N2CCOCC2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)N2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H29N5O/c1-4-16-13-18(24-19(20-16)14(2)15(3)21-24)23-7-5-17(6-8-23)22-9-11-25-12-10-22/h13,17H,4-12H2,1-3H3
• InChIKey: QALWFBTWQOLXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)morpholine
• 别名: 5-ethyl-2,3-dimethyl-7-(4-morpholin-4-ylpiperidin-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): 0.10288057
• LogD (pH = 7.4): 1.75704
• Log P: 2.1353106
• 摩尔折射率: 110.8322 cm^3
• 极化性: 37.983856 Å^3
• 极化表面积: 45.9 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: 2.21
• LOG S: -2.58
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 3