4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-phenylmorpholine

• ChemBase编号: 785328
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2nc(N3CC(OCC3)c3ccccc3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-10-20-19(22-18(14)16-11-21-23(2)12-16)24-8-9-25-17(13-24)15-6-4-3-5-7-15/h3-7,10-12,17H,8-9,13H2,1-2H3
• InChIKey: AXEDCQJOGRURIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-phenylmorpholine
• IUPAC传统名: 4-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-phenylmorpholine
• 别名: 4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2-phenylmorpholine

理论计算性质

Provided by Chembridge

• Log P: 2.42
• LOG S: -3.71
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 109.163 cm^3
• 极化性: 37.8933 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3757281
• LogD (pH = 7.4): 3.3766503
• Log P: 3.3766623