4-{6-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 587830
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N2CC(c3cc(N4CCOCC4)ncn3)CCC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-16-15(11-22-23-16)19(26)25-5-3-4-14(12-25)17-10-18(21-13-20-17)24-6-8-27-9-7-24/h10-11,13-14H,2-9,12H2,1H3,(H,22,23)
• InChIKey: FFTITMMEWUEQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-yl}morpholine
• 别名: 4-(6-{1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-pyrimidinyl)morpholine

理论计算性质

JChem

• Acid pKa: 11.530016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4760665
• LogD (pH = 7.4): 1.5241172
• Log P: 1.5247986
• 摩尔折射率: 104.5502 cm^3
• 极化性: 38.36479 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4