2-(3,4-dichlorophenyl)-4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]morpholine

• ChemBase编号: 624347
• 分子式: C18H17Cl2N5O
• 平均质量: 390.26648
• 单一同位素质量: 389.08101555
• SMILES: c1(nc(nc(n2nccc2)c1)C)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H17Cl2N5O/c1-12-22-17(10-18(23-12)25-6-2-5-21-25)24-7-8-26-16(11-24)13-3-4-14(19)15(20)9-13/h2-6,9-10,16H,7-8,11H2,1H3
• InChIKey: BWWOGYCQXKLTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4871786
• LogD (pH = 7.4): 4.55744
• Log P: 4.626516
• 摩尔折射率: 103.7309 cm^3
• 极化性: 38.582542 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.4
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3