4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl}morpholine

• ChemBase编号: 364143
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1c(N2CC(n3nc(cc3C)C)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H23FN6O/c1-12-9-13(2)24(21-12)14-3-4-23(11-14)17-19-10-15(18)16(20-17)22-5-7-25-8-6-22/h9-10,14H,3-8,11H2,1-2H3
• InChIKey: FGKGWHCZPGNKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl}morpholine
• 别名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8592962
• LogD (pH = 7.4): 1.97036
• Log P: 1.9719825
• 摩尔折射率: 106.4301 cm^3
• 极化性: 34.370945 Å^3
• 极化表面积: 59.31 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: 1.44
• LOG S: -2.95
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3