3-(4-methyl-1H-pyrazol-1-yl)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 581856
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(cc(C2CN(C(=O)CCn3ncc(c3)C)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-16-12-23-26(13-16)6-4-20(27)25-5-2-3-17(14-25)18-11-19(22-15-21-18)24-7-9-28-10-8-24/h11-13,15,17H,2-10,14H2,1H3
• InChIKey: PYPJICGBHHQOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methylpyrazol-1-yl)-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-(6-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3387057
• LogD (pH = 7.4): 1.3867543
• Log P: 1.3874032
• 摩尔折射率: 119.1168 cm^3
• 极化性: 40.40751 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5